1H-XANTHENO[2,1,9-DEF]ISOQUINOLINE-1,3(2H)-DIONE, 2-[[[[4,6-BIS[BIS(METHOXYMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL](METHOXYMETHYL)AMINO]METHYL]AMINO]-9-METHOXY-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071776

Structure

InChI Key MNURKULVBXOAGD-UHFFFAOYSA-N
Smiles COCN(CNn1c(=O)c2ccc3oc4c(cc(OC)cc4)c4c3c2c(cc4)c1=O)c1nc(nc(n1)N(COC)COC)N(COC)COC
InChI
InChI=1S/C33H38N8O9/c1-44-15-38(31-35-32(39(16-45-2)17-46-3)37-33(36-31)40(18-47-4)19-48-5)14-34-41-29(42)22-9-8-21-24-13-20(49-6)7-11-25(24)50-26-12-10-23(30(41)43)27(22)28(21)26/h7-13,34H,14-19H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H38N8O9
Molecular Weight 690.28
AlogP 2.69
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 168.01
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 68834-07-1
NORMAN SUSDAT
PubChem 111644
ChemSpider 96336.0
CONTENTS