9O9

1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol

Created: 2018-06-12
Last modified:  2019-06-19

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count3
Bond Count55
Aromatic Bond Count6
2D diagram of 9O9
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Chemical Component Summary

Name1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-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)pyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
FormulaC18 H22 N3 O9 P
Molecular Weight455.356
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C3(=O)C2=Cc1c(cc(c(C)c1)C)N(C2=NC(N3)=O)CC(C(C(O)COP(O)(O)=O)O)O
SMILESCACTVS3.385Cc1cc2C=C3C(=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=C2)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILESCACTVS3.385 Cc1cc2C=C3C(=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)C3=C2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChIInChI1.03 InChI=1S/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t13-,14+,15-/m0/s1
InChIKeyInChI1.03 LAWFKZVKVIYTAR-ZNMIVQPWSA-N

Related Resource References

Resource NameReference
PubChem 102587708