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73941-32-9 | 9-(3-methylphenyl)-3,9-dihydro-6h-purin-6-one
CAS No: 73941-32-9 Catalog No: AG005IVC MDL No:
Product Description
Catalog Number:
AG005IVC
Chemical Name:
9-(3-methylphenyl)-3,9-dihydro-6h-purin-6-one
CAS Number:
73941-32-9
Molecular Formula:
C12H10N4O
Molecular Weight:
226.2340
IUPAC Name:
9-(3-methylphenyl)-1H-purin-6-one
InChI:
InChI=1S/C12H10N4O/c1-8-3-2-4-9(5-8)16-7-15-10-11(16)13-6-14-12(10)17/h2-7H,1H3,(H,13,14,17)
InChI Key:
IILOZGWKBUXFKQ-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)n1cnc2c1[nH]cnc2=O
UNII:
FH63TH6T4I
NSC Number:
83465
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.085g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.239g/mol
Monoisotopic Mass:
226.085g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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