Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10228152

Structure

InChI Key NJMHCYOBRBPKCZ-UHFFFAOYSA-N
Smiles Nc1nc(CCCCCCCCCCc2nc(N)nc(N)n2)nc(N)n1
InChI
InChI=1S/C16H28N10/c17-13-21-11(22-14(18)25-13)9-7-5-3-1-2-4-6-8-10-12-23-15(19)26-16(20)24-12/h1-10H2,(H4,17,18,21,22,25)(H4,19,20,23,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H28N10
Molecular Weight 360.25
AlogP 0.61
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 184.34
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 77442-84-3
NORMAN SUSDAT
PubChem 14574148
ChemSpider 14827650.0