Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7LG4D082A9
EPA CompTox DTXSID00891556

Structure

InChI Key GOSWTRUMMSCNCW-SDBHATRESA-N
Smiles C/C(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO
InChI
InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N5O5
Molecular Weight 351.15
AlogP -1.21
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 145.78
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 28542-78-1
NORMAN SUSDAT
FDA SRS 7LG4D082A9
PubChem 161606
ChemSpider 4945213.0