C6B

[(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Created:2008-11-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count4
Bond Count36
Aromatic Bond Count0
2D diagram of C6B
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Chemical Component Summary

Name[(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
FormulaC9 H14 N3 O8 P
Molecular Weight323.197
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2O)CO
SMILESCACTVS3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](O)(O)=O)[CH]2O
SMILESOpenEye OEToolkits1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Canonical SMILESCACTVS3.341 NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)[C@@H](O[P](O)(O)=O)[C@H]2O
Canonical SMILESOpenEye OEToolkits1.5.0 C1=CN(C(=O)N=C1N)[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)OP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+,8-/m0/s1
InChIKeyInChI1.03 UOOOPKANIPLQPU-IHBLQFBFSA-N

Related Resource References

Resource NameReference
PubChem 40488593