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151539-61-6 | 1H-Purine-2,6-dione, 8-[2-(1,3-benzodioxol-5-yl)ethenyl]-3,7-dihydro-1,3-dipropyl-, (E)- (9CI)
CAS No: 151539-61-6 Catalog No: AG001NEX MDL No:
Product Description
Catalog Number:
AG001NEX
Chemical Name:
1H-Purine-2,6-dione, 8-[2-(1,3-benzodioxol-5-yl)ethenyl]-3,7-dihydro-1,3-dipropyl-, (E)- (9CI)
CAS Number:
151539-61-6
Molecular Formula:
C20H22N4O4
Molecular Weight:
382.4131
IUPAC Name:
8-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione;hydrate
InChI:
InChI=1S/C20H22N4O4.H2O/c1-3-9-23-18-17(19(25)24(10-4-2)20(23)26)21-16(22-18)8-6-13-5-7-14-15(11-13)28-12-27-14;/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22);1H2
InChI Key:
AVSAXRTUAHMRHZ-UHFFFAOYSA-N
SMILES:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)/C=C/c1ccc2c(c1)OCO2
Properties
Complexity:
627
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.175g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
400.435g/mol
Monoisotopic Mass:
400.175g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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