A1BC6

{[(3E)-4-{10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1H)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name)

Created:2024-10-24
Last modified:  2025-02-05

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Chemical Details

Formal Charge0
Atom Count104
Chiral Atom Count7
Bond Count109
Aromatic Bond Count16
2D diagram of A1BC6
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Chemical Component Summary

Name{[(3E)-4-{10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1H)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name)
Systematic Name (OpenEye OEToolkits)2-[[(~{E})-4-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-5-yl]but-3-en-2-ylidene]amino]ethanoic acid
FormulaC33 H42 N10 O17 P2
Molecular Weight912.691
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(O)C\N=C(\C)/C=C/N1c2cc(C)c(C)cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C=2NC(=O)NC(=O)C1=2
SMILESCACTVS3.385CC(C=CN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)=NCC(O)=O
SMILESOpenEye OEToolkits3.1.0.0Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C=CC(=NCC(=O)O)C
Canonical SMILESCACTVS3.385 CC(\C=C\N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)=NCC(O)=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)/C=C/C(=NCC(=O)O)C
InChIInChI1.06 InChI=1S/C33H42N10O17P2/c1-14-6-17-18(7-15(14)2)42(30-24(31(51)40-33(52)39-30)41(17)5-4-16(3)35-8-22(46)47)9-19(44)25(48)20(45)10-57-61(53,54)60-62(55,56)58-11-21-26(49)27(50)32(59-21)43-13-38-23-28(34)36-12-37-29(23)43/h4-7,12-13,19-21,25-27,32,44-45,48-50H,8-11H2,1-3H3,(H,46,47)(H,53,54)(H,55,56)(H2,34,36,37)(H2,39,40,51,52)/b5-4+,35-16?/t19-,20+,21+,25-,26+,27+,32+/m0/s1
InChIKeyInChI1.06 HREBZDJNCRSKBG-LHFUTWENSA-N