Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E54CTM794Y
EPA CompTox DTXSID30912041

Structure

InChI Key LHQIJBMDNUYRAM-DZSWIPIPSA-N
Smiles O=C2N=C(/Nc1ncc(nc12)C(O)C(O)C)N
InChI
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N5O3
Molecular Weight 237.09
AlogP -1.05
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 139.0
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 22150-76-1
NORMAN SUSDAT
FDA SRS E54CTM794Y
PubChem 2380
ChemSpider 392795.0