VNR

1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol

Created: 2011-06-15
Last modified:  2011-06-15

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count4
Bond Count83
Aromatic Bond Count6
2D diagram of VNR
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Chemical Component Summary

Name1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
Systematic Name (OpenEye OEToolkits)[(Z)-3-[[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5H-benzo[g]pteridin-4a-yl]methyl]pent-3-enyl] phosphono hydrogen phosphate
FormulaC23 H35 N4 O16 P3
Molecular Weight716.462
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OCC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc(c(cc12)C)C)CC(=C/C)/CCOP(=O)(O)OP(=O)(O)O
SMILESCACTVS3.370CC=C(CCO[P](O)(=O)O[P](O)(O)=O)C[C]12Nc3cc(C)c(C)cc3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O
SMILESOpenEye OEToolkits1.7.2CC=C(CCOP(=O)(O)OP(=O)(O)O)CC12C(=O)NC(=O)N=C1N(c3cc(c(cc3N2)C)C)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILESCACTVS3.370 C/C=C(CCO[P](O)(=O)O[P](O)(O)=O)/C[C@@]12Nc3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O
Canonical SMILESOpenEye OEToolkits1.7.2 C/C=C(\CCO[P@](=O)(O)OP(=O)(O)O)/C[C@]12C(=O)NC(=O)N=C1N(c3cc(c(cc3N2)C)C)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChIInChI1.03 InChI=1S/C23H35N4O16P3/c1-4-14(5-6-41-46(39,40)43-45(36,37)38)9-23-20(24-22(32)25-21(23)31)27(16-8-13(3)12(2)7-15(16)26-23)10-17(28)19(30)18(29)11-42-44(33,34)35/h4,7-8,17-19,26,28-30H,5-6,9-11H2,1-3H3,(H,39,40)(H,25,31,32)(H2,33,34,35)(H2,36,37,38)/b14-4+/t17-,18+,19-,23+/m0/s1
InChIKeyInChI1.03 OAOWJIIZSRFUAL-QCJQWHCGSA-N

Related Resource References

Resource NameReference
PubChem 53470395