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133338-58-6 | 6H-Purin-6-one, 2-[[(3,4-dichlorophenyl)methyl]amino]-1,9-dihydro-
CAS No: 133338-58-6 Catalog No: AG0014OY MDL No:
Product Description
Catalog Number:
AG0014OY
Chemical Name:
6H-Purin-6-one, 2-[[(3,4-dichlorophenyl)methyl]amino]-1,9-dihydro-
CAS Number:
133338-58-6
Molecular Formula:
C12H9Cl2N5O
Molecular Weight:
310.1388
IUPAC Name:
2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one
InChI:
InChI=1S/C12H9Cl2N5O/c13-7-2-1-6(3-8(7)14)4-15-12-18-10-9(11(20)19-12)16-5-17-10/h1-3,5H,4H2,(H3,15,16,17,18,19,20)
InChI Key:
JSCNOJMNXGDROK-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1Cl)CNc1[nH]c(=O)c2c(n1)[nH]cn2
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.018g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
310.138g/mol
Monoisotopic Mass:
309.018g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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