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Home > Fluorides > 852854-52-5
852854-52-5 | 6H-PURIN-6-ONE, 1-(4-FLUOROPHENYL)-1,2,3,9-TETRAHYDRO-9-METHYL-2-THIOXO-, HYDROCHLORIDE (1:1)
CAS No: 852854-52-5 Catalog No: AG004PN3 MDL No:
Product Description
Catalog Number:
AG004PN3
Chemical Name:
6H-PURIN-6-ONE, 1-(4-FLUOROPHENYL)-1,2,3,9-TETRAHYDRO-9-METHYL-2-THIOXO-, HYDROCHLORIDE (1:1)
CAS Number:
852854-52-5
Molecular Formula:
C12H10ClFN4OS
Molecular Weight:
312.7504
IUPAC Name:
1-(4-fluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
InChI:
InChI=1S/C12H9FN4OS.ClH/c1-16-6-14-9-10(16)15-12(19)17(11(9)18)8-4-2-7(13)3-5-8;/h2-6H,1H3,(H,15,19);1H
InChI Key:
SBGNYQROBKPUSH-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)ncn2C.Cl
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.025g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
312.747g/mol
Monoisotopic Mass:
312.025g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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