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K7O
K7O
表記:(4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
組成式:C18 H17 Cl2 N5
SMILES:Cc1ccc2nc([NH]c2c1C)CCc1nc2c(Cl)cc(Cl)c(C)n2n1
InChi:InChI=1S/C18H17Cl2N5/c1-9-4-5-14-17(10(9)2)22-15(21-14)6-7-16-23-18-13(20)8-12(19)11(3)25(18)24-16/h4-5,8H,6-7H2,1-3H3,(H,21,22)
定義日:2022-02-03
最終更新日:2023-05-11
公開日:2022-10-12
識別子（ID）:(4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
QFW
QFW
表記:4-[(6-propoxynaphthalen-2-yl)sulfonylamino]benzoic acid
組成式:C20 H19 N O5 S
SMILES:CCCOc1ccc2cc(ccc2c1)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
InChi:InChI=1S/C20H19NO5S/c1-2-11-26-18-9-5-16-13-19(10-6-15(16)12-18)27(24,25)21-17-7-3-14(4-8-17)20(22)23/h3-10,12-13,21H,2,11H2,1H3,(H,22,23)
別名:4-{[(6-propoxy-2-naphtyl)sulfonyl]amino}benzoic acid
定義日:2020-06-15
最終更新日:2023-05-11
公開日:2021-03-17
識別子（ID）:4-[(6-propoxynaphthalen-2-yl)sulfonylamino]benzoic acid
DLC
DLC
表記:(3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{a}-methyl-4-[(2~{E})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-2-one
組成式:C35 H49 N O4
SMILES:C[CH](C[CH]1C[C](C)(O)C(=O)N1CCc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C[CH](O)C5=C
InChi:InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12-,27-13+/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1
定義日:2015-02-12
最終更新日:2023-05-10
公開日:2016-12-07
識別子（ID）:(3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{a}-methyl-4-[(2~{E})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-2-one
US9
US9
表記:(3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
組成式:C15 H19 F3 N2 O4 S
SMILES:O=S(=O)(CC)N1CCCC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChi:InChI=1S/C15H19F3N2O4S/c1-2-25(22,23)20-9-3-4-11(10-20)14(21)19-12-5-7-13(8-6-12)24-15(16,17)18/h5-8,11H,2-4,9-10H2,1H3,(H,19,21)/t11-/m1/s1
定義日:2022-08-24
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:(3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
X5R
X5R
表記:methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
組成式:C15 H12 F2 N2 O4
SMILES:O=C1C(=Cc2cc(F)c(O)c(F)c2)N=C(/C=C/C(=O)OC)N1C
InChi:InChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-
定義日:2022-10-31
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
Z8O
Z8O
表記:4-{4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]phenyl}phthalazin-1(2H)-one
組成式:C24 H19 N3 O2
SMILES:O=C(Cc1ccc(cc1)C1=NNC(=O)c2ccccc21)N1CCc2ccccc21
InChi:InChI=1S/C24H19N3O2/c28-22(27-14-13-17-5-1-4-8-21(17)27)15-16-9-11-18(12-10-16)23-19-6-2-3-7-20(19)24(29)26-25-23/h1-12H,13-15H2,(H,26,29)
定義日:2023-03-07
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:4-{4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]phenyl}phthalazin-1(2H)-one
XRR
XRR
表記:N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid
組成式:C19 H20 N4 O6 S2
SMILES:O=C(O)C(CCC(=O)O)NC(=O)c1cc(cs1)CCCc1cc2C(=O)NC(N)=Nc2s1
InChi:InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-7-10(31-17(11)23-19)3-1-2-9-6-13(30-8-9)16(27)21-12(18(28)29)4-5-14(24)25/h6-8,12H,1-5H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1
定義日:2022-12-06
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid
XSI
XSI
表記:N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid
組成式:C21 H23 N5 O6 S
SMILES:O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cn1)CCCCc1cc2C(=O)NC(N)=Nc2s1
InChi:InChI=1S/C21H23N5O6S/c22-21-25-17(29)13-9-12(33-19(13)26-21)4-2-1-3-11-5-6-14(23-10-11)18(30)24-15(20(31)32)7-8-16(27)28/h5-6,9-10,15H,1-4,7-8H2,(H,24,30)(H,27,28)(H,31,32)(H3,22,25,26,29)/t15-/m0/s1
定義日:2022-12-06
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid
XSO
XSO
表記:N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid
組成式:C21 H22 F N5 O6 S
SMILES:O=C(O)C(CCC(=O)O)NC(=O)c1ncc(cc1F)CCCCc1cc2C(=O)N=C(N)Nc2s1
InChi:InChI=1S/C21H22FN5O6S/c22-13-7-10(9-24-16(13)18(31)25-14(20(32)33)5-6-15(28)29)3-1-2-4-11-8-12-17(30)26-21(23)27-19(12)34-11/h7-9,14H,1-6H2,(H,25,31)(H,28,29)(H,32,33)(H3,23,26,27,30)/t14-/m0/s1
定義日:2022-12-06
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid
ZEI
ZEI
表記:(2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
組成式:C16 H14 Cl N O2
SMILES:Clc1ccc(/C=C/C(=O)Nc2cccc(OC)c2)cc1
InChi:InChI=1S/C16H14ClNO2/c1-20-15-4-2-3-14(11-15)18-16(19)10-7-12-5-8-13(17)9-6-12/h2-11H,1H3,(H,18,19)/b10-7+
別名:SB-366791
定義日:2023-03-08
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:(2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
YB0
YB0
表記:5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine
組成式:C29 H42 N8 O3 S
SMILES:N=C(NCC1CCCCC1)NCCSCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C29H42N8O3S/c30-29(33-16-21-10-5-2-6-11-21)32-14-15-41-17-22-24(38)25(39)28(40-22)37-19-36-23-26(34-18-35-27(23)37)31-13-7-12-20-8-3-1-4-9-20/h1,3-4,8-9,18-19,21-22,24-25,28,38-39H,2,5-7,10-17H2,(H3,30,32,33)(H,31,34,35)/t22-,24-,25-,28-/m1/s1
定義日:2023-01-20
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine
YB5
YB5
表記:5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine
組成式:C30 H44 N8 O3 S
SMILES:N=C(NCC1CCCCC1)NCCCSCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C30H44N8O3S/c31-30(34-17-22-11-5-2-6-12-22)33-15-8-16-42-18-23-25(39)26(40)29(41-23)38-20-37-24-27(35-19-36-28(24)38)32-14-7-13-21-9-3-1-4-10-21/h1,3-4,9-10,19-20,22-23,25-26,29,39-40H,2,5-8,11-18H2,(H3,31,33,34)(H,32,35,36)/t23-,25-,26-,29-/m1/s1
定義日:2023-01-20
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine
UQC
UQC
表記:Cortisone
組成式:C21 H28 O5
SMILES:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)CC(=O)[CH]23
InChi:InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
別名:(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
定義日:2023-02-08
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SF0
SF0
表記:[5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5(23),6,10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato phosphate]rhodium (non-preferred name)
組成式:C62 H89 N13 O14 P Rh
SMILES:Cc1cc2ncn(c2cc1C)C1OC(CO)C(OP(=O)(O)OC(C)CNC(=O)CCC2(C)C(CC(N)=O)C3N4=C2C(C)=C2C(CCC(N)=O)C(C)(C)C5=CC6=N7C(=C(C)C=8C(CCC(N)=O)C(C)(CC(N)=O)C3(C)N=8[Rh]74N52)C(C)(CC(N)=O)C6CCC(N)=O)C1O
InChi:InChI=1S/C62H90N13O14P.Rh/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56
定義日:2022-07-01
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:[5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5(23),6,10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato phosphate]rhodium (non-preferred name)
T8E
T8E
表記:~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide
組成式:C11 H13 N O2 S
SMILES:C[CH](S)C(=O)Nc1ccc(cc1)C(C)=O
InChi:InChI=1S/C11H13NO2S/c1-7(13)9-3-5-10(6-4-9)12-11(14)8(2)15/h3-6,8,15H,1-2H3,(H,12,14)/t8-/m0/s1
定義日:2020-12-17
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide
UCI
UCI
表記:(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)
組成式:C21 H23 F3 N2 O4 S
SMILES:O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChi:InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1
定義日:2022-08-16
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CWI
CWI
表記:[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate
組成式:C10 H25 O18 P3
SMILES:O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C10H25O18P3/c11-5(1-25-29(17,18)19)9(15)7(13)3-27-31(23,24)28-4-8(14)10(16)6(12)2-26-30(20,21)22/h5-16H,1-4H2,(H,23,24)(H2,17,18,19)(H2,20,21,22)/t5-,6+,7+,8-,9-,10+
定義日:2021-12-14
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate
KO3
KO3
表記:[(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
組成式:C27 H42 O3
SMILES:CCCCCCC(C)(C)c1cc(OC)c([CH]2C=C(CO)[CH]3C[CH]2C3(C)C)c(OC)c1
InChi:InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1
定義日:2022-10-03
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:[(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
KO8
KO8
表記:1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
組成式:C25 H31 F N4 O3
SMILES:CC(C)CN1C(=O)CN(Cc2ccc(cc2)c3ccc(F)c(CNC4CCOCC4)n3)C1=O
InChi:InChI=1S/C25H31FN4O3/c1-17(2)14-30-24(31)16-29(25(30)32)15-18-3-5-19(6-4-18)22-8-7-21(26)23(28-22)13-27-20-9-11-33-12-10-20/h3-8,17,20,27H,9-16H2,1-2H3
定義日:2022-10-03
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
I3H
I3H
表記:9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide
組成式:C20 H15 Cl2 N5 O3
SMILES:NC(=O)c1nc(nc2N(CCc3ccc(Cl)c(Cl)c3)C(=O)Nc12)c4cccc(O)c4
InChi:InChI=1S/C20H15Cl2N5O3/c21-13-5-4-10(8-14(13)22)6-7-27-19-16(25-20(27)30)15(17(23)29)24-18(26-19)11-2-1-3-12(28)9-11/h1-5,8-9,28H,6-7H2,(H2,23,29)(H,25,30)
定義日:2022-02-10
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide
LD3
LD3
表記:meta-carboran-propylsulfonamid
組成式:C5 H8 B10 N O2 S
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19
InChi:InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-6-4-7(5,6)9(4)10(4)8(4,6)11(5,6)13(5)12(5,7,9)15(9,10,13)14(8,10,11)13/h1-3H2,(H2,16,17,18)
定義日:2022-06-30
最終更新日:2023-05-05
公開日:2023-05-10
KFL
KFL
表記:6-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)hexanamide
組成式:C20 H36 N4 O3 S
SMILES:CC1(C)CC(CC(C)(C)N1O)NC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[CH]23
InChi:InChI=1S/C20H36N4O3S/c1-19(2)10-13(11-20(3,4)24(19)27)21-16(25)9-7-5-6-8-15-17-14(12-28-15)22-18(26)23-17/h13-15,17,27H,5-12H2,1-4H3,(H,21,25)(H2,22,23,26)/t14-,15-,17-/m0/s1
定義日:2022-05-25
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:6-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)hexanamide
DVS
DVS
表記:5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine
組成式:C21 H28 N8 O3 S
SMILES:N=C(NCc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C21H28N8O3S/c22-18-15-19(27-11-26-18)29(12-28-15)20-17(31)16(30)14(32-20)10-33-8-4-7-24-21(23)25-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,14,16-17,20,30-31H,4,7-10H2,(H2,22,26,27)(H3,23,24,25)/t14-,16-,17-,20-/m1/s1
定義日:2023-04-26
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine
OKR
OKR
表記:[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C20 H28 N10 O21 P4
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]4n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O
InChi:InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-53(39,40)49-12-10(32)6(2-46-54(41,42)51-55(43,44)50-52(36,37)38)48-18(12)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H,41,42)(H,43,44)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
定義日:2022-05-10
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
OKX
OKX
表記:[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
組成式:C21 H30 N10 O19 P4
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C21H30N10O19P4/c22-15-9-16(25-3-24-15)30(4-26-9)19-13(34)11(32)7(47-19)2-46-54(43,44)49-14-12(33)8(1-45-51(36,37)6-52(38,39)50-53(40,41)42)48-20(14)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H,36,37)(H,38,39)(H,43,44)(H2,22,24,25)(H2,40,41,42)(H3,23,28,29,35)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
定義日:2022-05-11
最終更新日:2023-05-05
公開日:2023-05-10
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid

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