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123994-85-4 | 6H-Purin-6-one, 2-[[(4-chlorophenyl)methyl]amino]-1,9-dihydro-
CAS No: 123994-85-4 Catalog No: AG000LCJ MDL No:
Product Description
Catalog Number:
AG000LCJ
Chemical Name:
6H-Purin-6-one, 2-[[(4-chlorophenyl)methyl]amino]-1,9-dihydro-
CAS Number:
123994-85-4
Molecular Formula:
C12H10ClN5O
Molecular Weight:
275.6937
IUPAC Name:
2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one
InChI:
InChI=1S/C12H10ClN5O/c13-8-3-1-7(2-4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)
InChI Key:
CYIICQJYPMRJFT-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)CNc1[nH]c(=O)c2c(n1)[nH]cn2
NSC Number:
682523
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.057g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
275.696g/mol
Monoisotopic Mass:
275.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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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