Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7QTH2E8XKC
EPA CompTox DTXSID90201382

Structure

InChI Key BBEHITOHXPPLSS-UHFFFAOYSA-N
Smiles Cc1nc2c(cn[nH]2)c(N)n1
InChI
InChI=1S/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N5
Molecular Weight 149.07
AlogP 0.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 81.21
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5326-80-7
NORMAN SUSDAT
FDA SRS 7QTH2E8XKC
PubChem 79226
ChemSpider 71551.0