Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5968Y6H45M
EPA CompTox DTXSID00943185

Structure

InChI Key QDGZDCVAUDNJFG-PPSBICQBSA-N
Smiles Nc1nc(=O)c2ncn(C3C[C@H](O)[C@@H](CO)C3=C)c2[nH]1
InChI
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7?,8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N5O3
Molecular Weight 277.12
AlogP -0.59
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 131.04
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 209216-23-9
NORMAN SUSDAT
FDA SRS 5968Y6H45M
PubChem 170343
ChemSpider 148942.0