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4DW
4DW
Name:N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid
Formula:C20 H19 N5 O6
SMILES:c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N
InChi:InChI=1S/C20H19N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13H,3,6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/b8-7+/t13-/m0/s1
Synonyms:pemetrexed
Definition date:2015-03-05
Last modified:2021-03-01
Release date:2015-12-16
Identifier:(2E,4S)-4-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pent-2-enedioic acid
4T4
4T4
Name:(S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
Formula:C38 H47 Cl N4 O4
SMILES:CN6CCN(C5CCC(CN(c1ccc(cc1)N3C(c2ccc(Cl)cc2)c4c(CC3=O)cc(c(c4)OC(C)C)OC)C)CC5)CC6=O
InChi:InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1
Synonyms:NVP-CGM097
Definition date:2015-05-21
Last modified:2021-03-01
Release date:2015-07-29
Identifier:(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-(methyl{[trans-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl}amino)phenyl]-7-(propan-2-yloxy)-1,4-dihydroisoquinolin-3(2H)-one
4TD
4TD
Name:(2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol
Formula:C17 H36 O8
SMILES:O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C
InChi:InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m0/s1
Synonyms:tetraerythritol propoxylate
Definition date:2014-01-08
Last modified:2021-03-01
Release date:2014-04-09
Identifier:(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2S)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol (non-preferred name)
4WV
4WV
Name:bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+)
Formula:C7 H4 Fe2 N2 O4 S2
SMILES:O=C1[Fe]|2(S|3COCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
InChi:InChI=1S/C2H4OS2.2CN.3CO.2Fe/c4-1-3-2-5
Synonyms:oxodithiolato-bridged [2Fe2S] cluster
Definition date:2015-06-15
Last modified:2021-03-01
Release date:2015-11-11
511
511
Name:[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid
Formula:C18 H14 Cl N O4
SMILES:Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3)CC(=O)O
InChi:InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
Synonyms:2'-desmethyl-indomethacin
Definition date:2012-01-19
Last modified:2021-03-01
Release date:2013-03-06
Identifier:[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid
51K
51K
Name:2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
Formula:C14 H9 F6 N5 O
SMILES:FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nn(cn2)CCc3nnco3
InChi:InChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2
Synonyms:KPT-251
Definition date:2012-08-23
Last modified:2021-03-01
Release date:2012-08-31
Identifier:2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
51V
51V
Name:2-methylaniline
Formula:C7 H9 N
SMILES:c1cc(C)c(cc1)N
InChi:InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
Synonyms:o-Toluidine
Definition date:2015-07-13
Last modified:2021-03-01
Release date:2016-08-03
Identifier:2-methylaniline
523
523
Name:2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)
Formula:C10 H19 N3 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([N+]=1C(=O)NC(N)=C(C=1)C)CC2O
InChi:InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H6,11,12,15,16,17,18,19,20,21,22)/p+1/t6-,7+,8+/m0/s1
Synonyms:5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
Definition date:2007-01-22
Last modified:2021-03-01
Identifier:2'-deoxy-5-methylcytidine 5'-(tetrahydrogen triphosphate)
52W
52W
Name:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C29 H40 N2 O9 S
SMILES:N(CC(C)C)(S(c1ccc(OC)cc1)(=O)=O)CC(C(Cc2ccccc2)NC(OC4C3C(COC3OCC4)O)=O)O
InChi:InChI=1S/C29H40N2O9S/c1-19(2)16-31(41(35,36)22-11-9-21(37-3)10-12-22)17-24(32)23(15-20-7-5-4-6-8-20)30-29(34)40-26-13-14-38-28-27(26)25(33)18-39-28/h4-12,19,23-28,32-33H,13-18H2,1-3H3,(H,30,34)/t23-,24+,25-,26-,27-,28-/m0/s1
Synonyms:GRL-015
Definition date:2015-07-20
Last modified:2021-03-01
Release date:2016-01-13
Identifier:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
53U
53U
Name:D-phenylalanyl-N-benzyl-L-prolinamide
Formula:C21 H25 N3 O2
SMILES:O=C(NCc1ccccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
Synonyms:(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethyl)pyrrolidine-2-carboxamide
Definition date:2008-01-08
Last modified:2021-03-01
Identifier:D-phenylalanyl-N-benzyl-L-prolinamide
545
545
Name:[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER
Formula:C21 H33 N3 O9
SMILES:O=C(OCCCC)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
InChi:InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1
Synonyms:SB-243545
Definition date:2001-07-05
Last modified:2021-03-01
Identifier:butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoate
54H
54H
Name:5'-O-(D-valylsulfamoyl)adenosine
Formula:C15 H23 N7 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C
InChi:InChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8-,10-,11-,15-/m1/s1
Synonyms:5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine
Definition date:2008-04-01
Last modified:2021-03-01
Identifier:5'-O-(D-valylsulfamoyl)adenosine
54K
54K
Name:7-methyl-3H-imidazo[4,5-c]pyridin-4-amine
Formula:C7 H8 N4
SMILES:n1c(c2c(c(c1)C)ncn2)N
InChi:InChI=1S/C7H8N4/c1-4-2-9-7(8)6-5(4)10-3-11-6/h2-3H,1H3,(H2,8,9)(H,10,11)
Synonyms:3-deaza-3-methyladenine
Definition date:2015-07-23
Last modified:2021-03-01
Release date:2015-10-28
Identifier:7-methyl-3H-imidazo[4,5-c]pyridin-4-amine
55C
55C
Name:2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
Formula:C21 H17 N O3
SMILES:c31ccccc1cc(C(=CC(Nc2ccccc2C(O)=O)=O)C)cc3
InChi:InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
Synonyms:BIBR 1532
Definition date:2015-07-27
Last modified:2021-03-01
Release date:2015-09-09
Identifier:2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
55Q
55Q
Name:(2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid
Formula:C38 H57 N5 O7 S
SMILES:N1(CCCCC1C(=O)NC(C(N(C(C(C)C)CC(OC(C)=O)c3nc(C(=O)NC(CC(C(=O)O)C)Cc2ccccc2)cs3)C)=O)C(CC)C)C
InChi:InChI=1S/C38H57N5O7S/c1-9-24(4)33(41-35(46)30-17-13-14-18-42(30)7)37(47)43(8)31(23(2)3)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H,39,45)(H,41,46)(H,48,49)/t24-,25-,28-,30+,31-,32-,33-/m1/s1
Synonyms:Tubulysin M
Definition date:2015-07-30
Last modified:2021-03-01
Release date:2016-07-27
Identifier:(2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid
8SU
8SU
Name:(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
Formula:C20 H30 O4
SMILES:CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O
InChi:InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
Synonyms:PROSTAGLANDIN A2 (PGA2)
Definition date:2017-09-12
Last modified:2021-03-01
Release date:2019-03-27
Identifier:(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
8UX
8UX
Name:(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Formula:C13 H20 N4 O6
SMILES:C[CH](N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7-,9-,10+/m0/s1
Synonyms:staphylopine
Definition date:2017-09-28
Last modified:2021-03-01
Release date:2018-03-28
Identifier:(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
8X3
8X3
Name:2-hydroxyethylsulfonic acid
Formula:C2 H6 O4 S
SMILES:OCC[S](O)(=O)=O
InChi:InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
Synonyms:2-oxidanylethanesulfonic acid
Definition date:2017-10-30
Last modified:2021-03-01
Release date:2019-02-13
Identifier:2-oxidanylethanesulfonic acid
917
917
Name:N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide
Formula:C15 H15 N3 O3 S
SMILES:c2cc(c1cncs1)ccc2N3CC(CNC(C)=O)OC3=O
InChi:InChI=1S/C15H15N3O3S/c1-10(19)17-6-13-8-18(15(20)21-13)12-4-2-11(3-5-12)14-7-16-9-22-14/h2-5,7,9,13H,6,8H2,1H3,(H,17,19)/t13-/m0/s1
Synonyms:Llinezolid-114
Definition date:2017-03-24
Last modified:2021-03-01
Release date:2017-09-20
Identifier:N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide
91P
91P
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula:C20 H30 N8 O18 P3
SMILES:C(OP(OP(OP(OCC1C(O)C(C(O1)[n+]2cn(C)c3c2N=C(NC3=O)N)O)(O)=O)(O)=O)(O)=O)C4C(C(C(O4)N5C=CC(=NC5=O)N)O)O
InChi:InChI=1S/C20H29N8O18P3/c1-26-6-28(15-10(26)16(33)25-19(22)24-15)18-14(32)12(30)8(44-18)5-42-48(37,38)46-49(39,40)45-47(35,36)41-4-7-11(29)13(31)17(43-7)27-3-2-9(21)23-20(27)34/h2-3,6-8,11-14,17-18,29-32H,4-5H2,1H3,(H7-,21,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
Synonyms:dinucleotide triphosphate cap analog m7GpppC
Definition date:2017-03-27
Last modified:2021-03-01
Release date:2017-04-19
Identifier:2-amino-9-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name)
923
923
Name:(5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one
Formula:C27 H28 O7
SMILES:O=C3O/C(C(O)=C3c2cc1c(OC(C(O)(C)C)C1)cc2)=Cc5ccc4OC(C(O)(C)C)Cc4c5
InChi:InChI=1S/C27H28O7/c1-26(2,30)21-12-16-9-14(5-7-18(16)32-21)10-20-24(28)23(25(29)34-20)15-6-8-19-17(11-15)13-22(33-19)27(3,4)31/h5-11,21-22,28,30-31H,12-13H2,1-4H3/b20-10-/t21-,22-/m1/s1
Synonyms:Aspulvinone J-CR
Definition date:2011-04-28
Last modified:2021-03-01
Identifier:(5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one
941
941
Name:2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID
Formula:C29 H36 N2 O12
SMILES:O=C(O)C(Oc1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)C(=O)O
InChi:InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1
Synonyms:COMPOUND 15
Definition date:2003-07-22
Last modified:2021-03-01
Identifier:{4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenoxy}propanedioic acid
949
949
Name:4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
Formula:C18 H16 F N O4 S
SMILES:CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
InChi:InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
Synonyms:Polmacoxib
Definition date:2016-07-22
Last modified:2021-03-01
Release date:2017-05-24
Identifier:4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
94Q
94Q
Name:~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate
Formula:C35 H56 N9 O17 P3 S
SMILES:CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4
InChi:InChI=1S/C35H56N9O17P3S/c1-4-5-14-35(42-43-35)15-11-9-7-6-8-10-12-25(46)65-18-17-37-24(45)13-16-38-32(49)29(48)34(2,3)20-58-64(55,56)61-63(53,54)57-19-23-28(60-62(50,51)52)27(47)33(59-23)44-22-41-26-30(36)39-21-40-31(26)44/h1,21-23,27-29,33,47-48H,5-20H2,2-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,27-,28-,29-,33-/m1/s1
Synonyms:Myristoyl-CoA analogue X10
Definition date:2017-04-18
Last modified:2021-03-01
Release date:2018-05-30
Identifier:~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate
958
958
Name:8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
Formula:C19 H21 N7 O3
SMILES:CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4
InChi:InChI=1S/C19H21N7O3/c1-11-7-6-8-12(9-11)16-22-21-13(29-16)10-26-14-15(20-18(26)23(2)3)24(4)19(28)25(5)17(14)27/h6-9H,10H2,1-5H3
Synonyms:TH5427
Definition date:2017-04-21
Last modified:2021-03-01
Release date:2018-01-31
Identifier:8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione

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