Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 12133JR80S
EPA CompTox DTXSID00893055

Structure

InChI Key NYHBQMYGNKIUIF-UUOKFMHZSA-N
Smiles Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1
InChI
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N5O5
Molecular Weight 283.09
AlogP -2.44
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 160.5
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 118-00-3
NORMAN SUSDAT
FDA SRS 12133JR80S
PubChem 765
ChemSpider 745.0