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2879-15-4 | 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-
CAS No: 2879-15-4 Catalog No: AG002WGU MDL No:MFCD00067027
Product Description
Catalog Number:
AG002WGU
Chemical Name:
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-
CAS Number:
2879-15-4
Molecular Formula:
C14H14N4O2
Molecular Weight:
270.2866
MDL Number:
MFCD00067027
IUPAC Name:
8-benzyl-1,3-dimethyl-7H-purine-2,6-dione
InChI:
InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)
InChI Key:
SWKGFZTXWQMFLK-UHFFFAOYSA-N
SMILES:
Cn1c2[nH]c(nc2c(=O)n(c1=O)C)Cc1ccccc1
EC Number:
220-725-8
NSC Number:
14131
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:
69.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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