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823221-49-4 | 1H-Purine-2,6-dione, 3,9-dihydro-9-methyl-3-(phenylmethyl)-
CAS No: 823221-49-4 Catalog No: AG00548W MDL No:
Product Description
Catalog Number:
AG00548W
Chemical Name:
1H-Purine-2,6-dione, 3,9-dihydro-9-methyl-3-(phenylmethyl)-
CAS Number:
823221-49-4
Molecular Formula:
C13H12N4O2
Molecular Weight:
256.2600
IUPAC Name:
3-benzyl-9-methylpurine-2,6-dione
InChI:
InChI=1S/C13H12N4O2/c1-16-8-14-10-11(18)15-13(19)17(12(10)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18,19)
InChI Key:
QBJIVFMBTVHTJW-UHFFFAOYSA-N
SMILES:
Cn1cnc2c1n(Cc1ccccc1)c(=O)[nH]c2=O
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.096g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.265g/mol
Monoisotopic Mass:
256.096g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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