Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80957326

Structure

InChI Key QQDWJBYNAORJHB-UHFFFAOYSA-N
Smiles O=C(N)C=1N=CN(C1N)C2OC3COP(=O)(O)OC3C2O
InChI
InChI=1/C9H13N4O7P/c10-7-4(8(11)15)12-2-13(7)9-5(14)6-3(19-9)1-18-21(16,17)20-6/h2-3,5-6,9,14H,1,10H2,(H2,11,15)(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N4O7P
Molecular Weight 320.05
AlogP -0.88
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 173.14
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 35908-14-6
NORMAN SUSDAT
PubChem 340730