9PX

1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-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 Count62
Chiral Atom Count4
Bond Count64
Aromatic Bond Count6
2D diagram of 9PX
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Chemical Component Summary

Name1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-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)[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy methyl carbonate
FormulaC19 H25 N4 O13 P
Molecular Weight548.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1cc3c(cc1C)N(C=2C(C(=O)NC(N=2)=O)(N3)OOC(=O)OC)CC(C(C(O)COP(O)(=O)O)O)O
SMILESCACTVS3.385COC(=O)OO[C]12Nc3cc(C)c(C)cc3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O
SMILESOpenEye OEToolkits2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OOC(=O)OC)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILESCACTVS3.385 COC(=O)OO[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 OEToolkits2.0.6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OOC(=O)OC)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChIInChI1.03 InChI=1S/C19H25N4O13P/c1-8-4-10-11(5-9(8)2)23(6-12(24)14(26)13(25)7-34-37(30,31)32)15-19(22-10,36-35-18(29)33-3)16(27)21-17(28)20-15/h4-5,12-14,22,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,30,31,32)/t12-,13+,14-,19-/m0/s1
InChIKeyInChI1.03 BKTAMFVARSDVLC-LJPSSGMGSA-N

Related Resource References

Resource NameReference
PubChem 138403133