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123994-72-9 | 6H-Purin-6-one, 2-[(4-bromophenyl)amino]-1,9-dihydro-
CAS No: 123994-72-9 Catalog No: AG000LBX MDL No:
Product Description
Catalog Number:
AG000LBX
Chemical Name:
6H-Purin-6-one, 2-[(4-bromophenyl)amino]-1,9-dihydro-
CAS Number:
123994-72-9
Molecular Formula:
C11H8BrN5O
Molecular Weight:
306.1181
IUPAC Name:
2-(4-bromoanilino)-1,7-dihydropurin-6-one
InChI:
InChI=1S/C11H8BrN5O/c12-6-1-3-7(4-2-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
InChI Key:
LAAOZGLNGLIEGP-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)Nc1[nH]c(=O)c2c(n1)[nH]cn2
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.991g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
306.123g/mol
Monoisotopic Mass:
304.991g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Inhibition of herpes simplex virus type 1 helicase-primase by (dichloroanilino)purines and -pyrimidines. | Journal of medicinal chemistry 19950512 |
| Structure-activity relationships of N2-substituted guanines as inhibitors of HSV1 and HSV2 thymidine kinases. | Journal of medicinal chemistry 19900101 |
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