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7026-45-1 | 3,7-dibenzyl-3,7-dihydro-6h-purin-6-one
CAS No: 7026-45-1 Catalog No: AG006A7B MDL No:
Product Description
Catalog Number:
AG006A7B
Chemical Name:
3,7-dibenzyl-3,7-dihydro-6h-purin-6-one
CAS Number:
7026-45-1
Molecular Formula:
C19H16N4O
Molecular Weight:
316.3565
IUPAC Name:
3,7-dibenzylpurin-6-one
InChI:
InChI=1S/C19H16N4O/c24-19-17-18(20-13-22(17)11-15-7-3-1-4-8-15)23(14-21-19)12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
InChI Key:
SSSGPYLAGTVRAI-UHFFFAOYSA-N
SMILES:
O=c1ncn(c2c1n(cn2)Cc1ccccc1)Cc1ccccc1
NSC Number:
76928
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.132g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.364g/mol
Monoisotopic Mass:
316.132g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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