Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50384544

Structure

InChI Key UTKCWORNTOSMAQ-UHFFFAOYSA-N
Smiles CCOC(=O)c1cnn(c1N)c1n(C)nc(c1N(=O)=O)C
InChI
InChI=1S/C11H14N6O4/c1-4-21-11(18)7-5-13-16(9(7)12)10-8(17(19)20)6(2)14-15(10)3/h5H,4,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N6O4
Molecular Weight 294.11
AlogP 0.58
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 131.1
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 519056-62-3
NORMAN SUSDAT
PubChem 2807429
ChemSpider 2085885.0