Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90723559

Structure

InChI Key XNZJIECTWUBCJT-UHFFFAOYSA-N
Smiles CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(cc2)N=NC(C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1
InChI
InChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H49N13O3
Molecular Weight 687.41
AlogP 4.66
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 19.0
Polar Surface Area 210.99
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 98809-11-1
NORMAN SUSDAT
PubChem 57357165
ChemSpider 57464111.0