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140379-21-1 | 1H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-7-(phenylmethyl)-
CAS No: 140379-21-1 Catalog No: AG001CBO MDL No:
Product Description
Catalog Number:
AG001CBO
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-7-(phenylmethyl)-
CAS Number:
140379-21-1
Molecular Formula:
C14H14N4O2
Molecular Weight:
270.2866
IUPAC Name:
7-benzyl-1,8-dimethyl-3H-purine-2,6-dione
InChI:
InChI=1S/C14H14N4O2/c1-9-15-12-11(13(19)17(2)14(20)16-12)18(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,16,20)
InChI Key:
FQGYMTRDRWXVGT-UHFFFAOYSA-N
SMILES:
Cn1c(=O)[nH]c2c(c1=O)n(Cc1ccccc1)c(n2)C
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.112g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
270.292g/mol
Monoisotopic Mass:
270.112g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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