VQV

1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione

Created:2020-09-08
Last modified:  2020-09-23

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count4
Bond Count40
Aromatic Bond Count0
2D diagram of VQV
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Chemical Component Summary

Name1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
Systematic Name (OpenEye OEToolkits)[(2~{S},3~{S},4~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
FormulaC9 H14 N2 O12 P2
Molecular Weight404.161
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1N(C=CC(=O)N1)C2C(O)C(OP(O)(=O)O)C(COP(O)(O)=O)O2
SMILESCACTVS3.385O[CH]1[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O
SMILESOpenEye OEToolkits2.0.7C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 O[C@H]1[C@H](O[P](O)(O)=O)[C@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O
Canonical SMILESOpenEye OEToolkits2.0.7 C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@@H](O2)COP(=O)(O)O)OP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7+,8+/m0/s1
InChIKeyInChI1.03 ZPVPRWPOZBXDKD-ZAKLUEHWSA-N

Related Resource References

Resource NameReference
PubChem 154585770