9OC

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

Created: 2018-06-13
Last modified:  2019-06-19

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count3
Bond Count72
Aromatic Bond Count12
2D diagram of 9OC
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Chemical Component Summary

Name1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-(2-phenylethanoyl)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
FormulaC25 H29 N4 O10 P
Molecular Weight576.492
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(C=3N(c1cc(C)c(C)cc1N(C=3NC(N2)=O)CC(C(C(COP(O)(O)=O)O)O)O)C(Cc4ccccc4)=O)=O
SMILESCACTVS3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N(C(=O)Cc4ccccc4)c2cc1C)C(=O)NC(=O)N3
SMILESOpenEye OEToolkits2.0.6Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)Cc4ccccc4
Canonical SMILESCACTVS3.385 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)Cc4ccccc4)c2cc1C)C(=O)NC(=O)N3
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)Cc4ccccc4
InChIInChI1.03 InChI=1S/C25H29N4O10P/c1-13-8-16-17(9-14(13)2)29(20(32)10-15-6-4-3-5-7-15)21-23(26-25(35)27-24(21)34)28(16)11-18(30)22(33)19(31)12-39-40(36,37)38/h3-9,18-19,22,30-31,33H,10-12H2,1-2H3,(H2,36,37,38)(H2,26,27,34,35)/t18-,19+,22-/m0/s1
InChIKeyInChI1.03 WXTZLGQFEGLRFY-JQVVWYNYSA-N

Related Resource References

Resource NameReference
PubChem 138403126