9OU

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

Created: 2018-06-15
Last modified:  2019-06-19

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count3
Bond Count69
Aromatic Bond Count12
2D diagram of 9OU
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Chemical Component Summary

Name1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-(phenylcarbonyl)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
FormulaC24 H27 N4 O10 P
Molecular Weight562.466
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(C3=C(NC(N1)=O)N(c2c(cc(C)c(C)c2)N3C(=O)c4ccccc4)CC(C(C(COP(=O)(O)O)O)O)O)=O
SMILESCACTVS3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N(C(=O)c4ccccc4)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)c4ccccc4
Canonical SMILESCACTVS3.385 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)c4ccccc4)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)c4ccccc4
InChIInChI1.03 InChI=1S/C24H27N4O10P/c1-12-8-15-16(9-13(12)2)28(23(33)14-6-4-3-5-7-14)19-21(25-24(34)26-22(19)32)27(15)10-17(29)20(31)18(30)11-38-39(35,36)37/h3-9,17-18,20,29-31H,10-11H2,1-2H3,(H2,35,36,37)(H2,25,26,32,34)/t17-,18+,20-/m0/s1
InChIKeyInChI1.03 GNAOWUVMAJZSFE-NSHGMRRFSA-N

Related Resource References

Resource NameReference
PubChem 138753115