9Q6

1-deoxy-1-[(4aS)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol

Created: 2018-06-20
Last modified:  2019-06-19

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count4
Bond Count57
Aromatic Bond Count6
2D diagram of 9Q6
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Chemical Component Summary

Name1-deoxy-1-[(4aS)-4a-hydroxy-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)[(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-7,8-dimethyl-4~{a}-oxidanyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
FormulaC17 H23 N4 O10 P
Molecular Weight474.359
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1cc3c(cc1C)N(C=2C(C(=O)NC(N=2)=O)(O)N3)CC(C(C(O)COP(O)(O)=O)O)O
SMILESCACTVS3.385Cc1cc2N[C]3(O)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
SMILESOpenEye OEToolkits2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)O)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILESCACTVS3.385 Cc1cc2N[C@@]3(O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChIInChI1.03 InChI=1S/C17H23N4O10P/c1-7-3-9-10(4-8(7)2)21(14-17(27,20-9)15(25)19-16(26)18-14)5-11(22)13(24)12(23)6-31-32(28,29)30/h3-4,11-13,20,22-24,27H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,13-,17-/m0/s1
InChIKeyInChI1.03 XVRDTKNEVFQDDQ-LKQDWFRTSA-N

Related Resource References

Resource NameReference
PubChem 138403135