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123994-74-1 | 6H-Purin-6-one, 1,9-dihydro-2-[[4-(trifluoromethyl)phenyl]amino]-
CAS No: 123994-74-1 Catalog No: AG000LCS MDL No:
Product Description
Catalog Number:
AG000LCS
Chemical Name:
6H-Purin-6-one, 1,9-dihydro-2-[[4-(trifluoromethyl)phenyl]amino]-
CAS Number:
123994-74-1
Molecular Formula:
C12H8F3N5O
Molecular Weight:
295.2200
IUPAC Name:
2-[4-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one
InChI:
InChI=1S/C12H8F3N5O/c13-12(14,15)6-1-3-7(4-2-6)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
InChI Key:
UJPVPHCXBQQZCE-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(Nc2ccc(cc2)C(F)(F)F)nc2c1nc[nH]2
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.068g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
295.225g/mol
Monoisotopic Mass:
295.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of N2-substituted guanines as inhibitors of HSV1 and HSV2 thymidine kinases. | Journal of medicinal chemistry 19900101 |
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