CC7

4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one

Created:2008-10-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count5
Bond Count34
Aromatic Bond Count0
2D diagram of CC7
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Chemical Component Summary

Name4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one
Systematic Name (OpenEye OEToolkits)4-amino-1-[(1R,4S,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]pyrimidin-2-one
FormulaC9 H12 N3 O7 P
Molecular Weight305.181
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1N=C(N)C=CN1C3OC2COP(=O)(OC2C3O)O
SMILESCACTVS3.341NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)O[CH]3[CH]2O
SMILESOpenEye OEToolkits1.5.0C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O
Canonical SMILESCACTVS3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@@](O)(=O)O[C@H]3[C@H]2O
Canonical SMILESOpenEye OEToolkits1.5.0 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O
InChIInChI1.03 InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
InChIKeyInChI1.03 WCPTXJJVVDAEMW-XVFCMESISA-N

Related Resource References

Resource NameReference
PubChem 19236
ChEMBL CHEMBL72442
ChEBI CHEBI:17065