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SOU
SOU
Name:[(2E)-3,7-dimethylocta-2,6-dienyl] ethanoate
Formula:C12 H20 O2
SMILES:CC(=O)OCC=C(C)CCC=C(C)C
InChi:InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
Definition date:2023-04-13
Last modified:2024-06-14
Release date:2024-06-19
Identifier:[(2~{E})-3,7-dimethylocta-2,6-dienyl] ethanoate
LRL
LRL
Name:~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
Formula:C25 H24 N4 O2 S
SMILES:O=[S](=O)(NC[CH]1CC[CH](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
InChi:InChI=1S/C25H24N4O2S/c30-32(31,25-5-1-3-21-16-27-14-12-23(21)25)28-17-22-10-11-24(29-22)19-8-6-18(7-9-19)20-4-2-13-26-15-20/h1-9,12-16,22,24,28-29H,10-11,17H2/t22-,24+/m0/s1
Definition date:2022-07-11
Last modified:2024-06-14
Release date:2024-06-19
Identifier:~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
7IO
7IO
Name:6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine
Formula:C26 H22 N4 O
SMILES:C1CN(CCN1)c2ccc(cc2)c3cnc4c(occ4c5ccnc6ccccc56)c3
InChi:InChI=1S/C26H22N4O/c1-2-4-24-22(3-1)21(9-10-28-24)23-17-31-25-15-19(16-29-26(23)25)18-5-7-20(8-6-18)30-13-11-27-12-14-30/h1-10,15-17,27H,11-14H2
Definition date:2023-07-12
Last modified:2024-06-14
Release date:2024-06-19
Identifier:6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine
G3Y
G3Y
Name:(1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:C12 H15 N O3 S
SMILES:N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3)[CH]1O
InChi:InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9+,10-,11+,12-/m0/s1
Definition date:2021-12-16
Last modified:2024-06-14
Release date:2024-06-19
Identifier:(1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
I1R
I1R
Name:4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
Formula:C29 H28 Cl F N4 O2
SMILES:Cc1c(F)cccc1CN2CCC[CH](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4
InChi:InChI=1S/C29H28ClFN4O2/c1-19-23(5-2-6-26(19)31)18-35-15-3-4-20(17-35)16-27-33-28(34-37-27)21-9-13-25(14-10-21)32-29(36)22-7-11-24(30)12-8-22/h2,5-14,20H,3-4,15-18H2,1H3,(H,32,36)/t20-/m0/s1
Definition date:2023-07-25
Last modified:2024-06-14
Release date:2024-06-19
Identifier:4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
4UH
4UH
Name: Amphotericin B
Formula:C47 H73 N O17
SMILES:O=C(O)C1C(O)CC2(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CC=CC=CC=CC=CC=CC(OC3OC(C)C(O)C(N)C3O)CC1O2
InChi:InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
Synonyms:(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Definition date:2021-07-14
Last modified:2024-06-11
Release date:2022-03-09
Identifier:(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
WZF
WZF
Name:7-(2-phenylethoxy)quinazolin-2-amine
Formula:C16 H15 N3 O
SMILES:Nc1ncc2ccc(OCCc3ccccc3)cc2n1
InChi:InChI=1S/C16H15N3O/c17-16-18-11-13-6-7-14(10-15(13)19-16)20-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,17,18,19)
Definition date:2023-05-24
Last modified:2024-06-07
Release date:2024-06-12
Identifier:7-(2-phenylethoxy)quinazolin-2-amine
Y5U
Y5U
Name:(2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-carboximidamide)
Formula:C20 H16 N8 Se
SMILES:N=C(N)c1ccc2nc([NH]c2c1)c1ccc([se]1)c1[NH]c2cc(ccc2n1)C(=N)N
InChi:InChI=1S/C20H16N8Se/c21-17(22)9-1-3-11-13(7-9)27-19(25-11)15-5-6-16(29-15)20-26-12-4-2-10(18(23)24)8-14(12)28-20/h1-8H,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)
Definition date:2023-06-12
Last modified:2024-06-07
Release date:2024-06-12
Identifier:(2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-carboximidamide)
VPZ
VPZ
Name:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:C17 H15 Cl2 F N4 O4 S2
SMILES:OC[CH]1O[CH](Sc2cc(Cl)c(F)c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4sccn4
InChi:InChI=1S/C17H15Cl2FN4O4S2/c18-8-3-7(4-9(19)12(8)20)30-17-15(27)13(14(26)11(6-25)28-17)24-5-10(22-23-24)16-21-1-2-29-16/h1-5,11,13-15,17,25-27H,6H2/t11-,13+,14+,15-,17-/m1/s1
Definition date:2023-03-24
Last modified:2024-06-07
Release date:2024-06-12
Identifier:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol
UJ0
UJ0
Name:N-[(1R)-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-N-cyclopropyl-prop-2-enamide
Formula:C19 H22 F2 N2 O2
SMILES:Fc1cc(F)cc(c1)[CH](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3
InChi:InChI=1S/C19H22F2N2O2/c1-2-17(24)23(16-7-8-16)18(12-9-13(20)11-14(21)10-12)19(25)22-15-5-3-4-6-15/h2,9-11,15-16,18H,1,3-8H2,(H,22,25)/t18-/m1/s1
Definition date:2023-06-07
Last modified:2024-06-07
Release date:2024-06-12
Identifier:~{N}-[(1~{R})-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-~{N}-cyclopropyl-prop-2-enamide
UK9
UK9
Name:7,8-bis(oxidanyl)-2-phenyl-chromen-4-one
Formula:C15 H10 O4
SMILES:Oc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3
InChi:InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H
Definition date:2023-09-06
Last modified:2024-06-07
Release date:2024-06-12
Identifier:7,8-bis(oxidanyl)-2-phenyl-chromen-4-one
X2R
X2R
Name:(2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
Formula:C13 H25 N3 O7 S2
SMILES:CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)[S](O)(=O)=O
InChi:InChI=1S/C13H25N3O7S2/c1-7(2)12(25(21,22)23)16-11(18)9(6-24)15-10(17)5-3-4-8(14)13(19)20/h7-9,12,24H,3-6,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/t8-,9-,12+/m0/s1
Definition date:2023-05-31
Last modified:2024-06-07
Release date:2024-06-12
Identifier:(2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
XHT
XHT
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
Formula:C40 H46 N12 O17 P2 S
SMILES:Cc1nnc(NC(=O)c2cccc(c2)C2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C432)s1
InChi:InChI=1S/C40H46N12O17P2S/c1-16-7-22-23(8-17(16)2)52-27(55)10-21(19-5-4-6-20(9-19)34(59)45-39-49-48-18(3)72-39)40(52)36(46-38(61)47-37(40)60)50(22)11-24(53)29(56)25(54)12-66-70(62,63)69-71(64,65)67-13-26-30(57)31(58)35(68-26)51-15-44-28-32(41)42-14-43-33(28)51/h4-9,14-15,21,24-27,29-31,35,53-58H,10-13H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,49,59)(H,47,60,61)/t21-,24+,25+,26-,27-,29-,30-,31-,35-,40+/m1/s1
Definition date:2022-11-21
Last modified:2024-06-07
Release date:2024-06-12
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
XHX
XHX
Name:3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
Formula:C17 H20 N4 O S
SMILES:Cc1nnc(NC(=O)c2cccc(c2)C2CC2NC2CCC2)s1
InChi:InChI=1S/C17H20N4OS/c1-10-20-21-17(23-10)19-16(22)12-5-2-4-11(8-12)14-9-15(14)18-13-6-3-7-13/h2,4-5,8,13-15,18H,3,6-7,9H2,1H3,(H,19,21,22)/t14-,15+/m1/s1
Definition date:2022-11-21
Last modified:2024-06-07
Release date:2024-06-12
Identifier:3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
X5L
X5L
Name:(2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
Formula:C13 H25 N3 O7 S2
SMILES:CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)[S](O)(=O)=O
InChi:InChI=1S/C13H25N3O7S2/c1-7(2)12(25(21,22)23)16-11(18)9(6-24)15-10(17)5-3-4-8(14)13(19)20/h7-9,12,24H,3-6,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/t8-,9-,12-/m0/s1
Definition date:2023-05-31
Last modified:2024-06-07
Release date:2024-06-12
Identifier:(2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
A1AHU
A1AHU
Name:4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
Formula:C27 H25 N O5 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2ccccc21
InChi:InChI=1S/C27H25NO5S/c29-20-11-7-18(8-12-20)25-23-16-24(27(33-23)26(25)19-9-13-21(30)14-10-19)34(31,32)28-15-3-5-17-4-1-2-6-22(17)28/h1-2,4,6-14,23-24,27,29-30H,3,5,15-16H2/t23-,24+,27+/m0/s1
Definition date:2024-03-11
Last modified:2024-06-07
Release date:2024-06-12
Identifier:4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
A1AHV
A1AHV
Name:4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
Formula:C26 H23 N O5 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCc2ccccc21
InChi:InChI=1S/C26H23NO5S/c28-19-9-5-17(6-10-19)24-22-15-23(26(32-22)25(24)18-7-11-20(29)12-8-18)33(30,31)27-14-13-16-3-1-2-4-21(16)27/h1-12,22-23,26,28-29H,13-15H2/t22-,23+,26+/m1/s1
Definition date:2024-03-11
Last modified:2024-06-07
Release date:2024-06-12
Identifier:4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
A1AHY
A1AHY
Name:(1R,2S,4R)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C31 H33 N O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC1
InChi:InChI=1S/C31H33NO6S/c1-37-26-17-11-23(12-18-26)32(22-5-3-2-4-6-22)39(35,36)28-19-27-29(20-7-13-24(33)14-8-20)30(31(28)38-27)21-9-15-25(34)16-10-21/h7-18,22,27-28,31,33-34H,2-6,19H2,1H3/t27-,28+,31+/m1/s1
Definition date:2024-03-11
Last modified:2024-06-07
Release date:2024-06-12
Identifier:(1R,2S,4R)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
A1AHZ
A1AHZ
Name:(1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C31 H33 N O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC1
InChi:InChI=1S/C31H33NO6S/c1-37-26-17-11-23(12-18-26)32(22-5-3-2-4-6-22)39(35,36)28-19-27-29(20-7-13-24(33)14-8-20)30(31(28)38-27)21-9-15-25(34)16-10-21/h7-18,22,27-28,31,33-34H,2-6,19H2,1H3/t27-,28+,31+/m0/s1
Definition date:2024-03-11
Last modified:2024-06-07
Release date:2024-06-12
Identifier:(1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
A1ALA
A1ALA
Name:1H-indol-6-amine
Formula:C8 H8 N2
SMILES:Nc1ccc2cc[NH]c2c1
InChi:InChI=1S/C8H8N2/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,9H2
Definition date:2024-04-08
Last modified:2024-06-07
Release date:2024-06-12
Identifier:1H-indol-6-amine
A1ALB
A1ALB
Name:3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
Formula:C12 H9 N3 O
SMILES:Nc1cccc(c1)c1nc2ncccc2o1
InChi:InChI=1S/C12H9N3O/c13-9-4-1-3-8(7-9)12-15-11-10(16-12)5-2-6-14-11/h1-7H,13H2
Definition date:2024-04-08
Last modified:2024-06-07
Release date:2024-06-12
Identifier:3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
UC6
UC6
Name:1,5-anhydro-D-ribo-hex-3-ulose
Formula:C6 H10 O5
SMILES:OC1C(CO)OCC(O)C1=O
InChi:InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-4,6-8,10H,1-2H2
Definition date:2023-09-01
Last modified:2024-06-07
Release date:2024-06-12
Identifier:1,5-anhydro-D-ribo-hex-3-ulose
X8K
X8K
Name:4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile
Formula:C25 H20 N4 O2
SMILES:O=C(N1CCOCC1)c2ccc(cc2)c3ccc4ncc(n4c3)c5ccc(cc5)C#N
InChi:InChI=1S/C25H20N4O2/c26-15-18-1-3-20(4-2-18)23-16-27-24-10-9-22(17-29(23)24)19-5-7-21(8-6-19)25(30)28-11-13-31-14-12-28/h1-10,16-17H,11-14H2
Definition date:2023-06-06
Last modified:2024-06-07
Release date:2024-06-12
Identifier:4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile
YG8
YG8
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-imidazol-1-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C18 H25 N7 O13 P2
SMILES:Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cncc3)C(O)C2O)C(O)C1O
InChi:InChI=1S/C18H25N7O13P2/c19-15-10-16(22-5-21-15)25(7-23-10)18-14(29)12(27)9(37-18)4-35-40(32,33)38-39(30,31)34-3-8-11(26)13(28)17(36-8)24-2-1-20-6-24/h1-2,5-9,11-14,17-18,26-29H,3-4H2,(H,30,31)(H,32,33)(H2,19,21,22)/t8-,9-,11-,12-,13-,14-,17-,18-/m1/s1
Definition date:2023-12-04
Last modified:2024-06-07
Release date:2024-06-12
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazol-1-yl)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
XB3
XB3
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
Formula:C42 H47 N9 O16 P2
SMILES:Cc1cc2c(cc1C)N1C(O)CC(c3ccc(cc3)c3ccccc3)C11C(=O)NC(=O)N=C1N2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C42H47N9O16P2/c1-20-12-26-27(13-21(20)2)51-31(54)14-25(24-10-8-23(9-11-24)22-6-4-3-5-7-22)42(51)39(47-41(59)48-40(42)58)49(26)15-28(52)33(55)29(53)16-64-68(60,61)67-69(62,63)65-17-30-34(56)35(57)38(66-30)50-19-46-32-36(43)44-18-45-37(32)50/h3-13,18-19,25,28-31,33-35,38,52-57H,14-17H2,1-2H3,(H,60,61)(H,62,63)(H2,43,44,45)(H,48,58,59)/t25-,28-,29+,30+,31+,33-,34+,35+,38+,42-/m0/s1
Definition date:2022-11-09
Last modified:2024-06-07
Release date:2024-06-12
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

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