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113613-75-5 | 1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-9-[(phenylmethylene)amino]-
CAS No: 113613-75-5 Catalog No: AG00095K MDL No:
Product Description
Catalog Number:
AG00095K
Chemical Name:
1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-9-[(phenylmethylene)amino]-
CAS Number:
113613-75-5
Molecular Formula:
C13H11N5O2
Molecular Weight:
269.2587
IUPAC Name:
9-(benzylideneamino)-1-methyl-3H-purine-2,6-dione
InChI:
InChI=1S/C13H11N5O2/c1-17-12(19)10-11(16-13(17)20)18(8-14-10)15-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,16,20)
InChI Key:
IMYLJSZSEZXTFX-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2n(N=Cc3ccccc3)cnc2c(=O)n1C
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.091g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.264g/mol
Monoisotopic Mass:
269.091g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.1
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