Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50177054

Structure

InChI Key DUZLHGMYNVZMCO-UHFFFAOYSA-N
Smiles Nc1nc(CCC2OCC3(CO2)COC(CCc2nc(N)nc(N)n2)OC3)nc(N)n1
InChI
InChI=1S/C17H26N10O4/c18-13-22-9(23-14(19)26-13)1-3-11-28-5-17(6-29-11)7-30-12(31-8-17)4-2-10-24-15(20)27-16(21)25-10/h11-12H,1-8H2,(H4,18,19,22,23,26)(H4,20,21,24,25,27)/t11-,12-,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26N10O4
Molecular Weight 434.21
AlogP -2.0
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 221.26
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 22535-90-6
NORMAN SUSDAT
PubChem 89744
ChemSpider 81002.0