2PH

[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count1
Bond Count34
Aromatic Bond Count6
2D diagram of 2PH

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Chemical Component Summary

Name[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate
FormulaC7 H11 N5 O8 P2
Molecular Weight355.138
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(O)OCC1=NC=2C(=O)NC(=NC=2NC1)N
SMILESCACTVS3.341NC1=NC2=C(N=C(CN2)CO[P](O)(=O)O[P](O)(O)=O)C(=O)N1
SMILESOpenEye OEToolkits1.5.0C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 NC1=NC2=C(N=C(CN2)CO[P@](O)(=O)O[P](O)(O)=O)C(=O)N1
Canonical SMILESOpenEye OEToolkits1.5.0 C1C(=NC2=C(N1)N=C(NC2=O)N)CO[P@@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)
InChIKeyInChI1.03 FCQGJGLSOWZZON-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 5280734, 666, 135398612
ChEMBL CHEMBL1229984
ChEBI CHEBI:15998, CHEBI:73083