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123994-73-0 | 6H-Purin-6-one, 2-[(4-ethylphenyl)amino]-1,9-dihydro-
CAS No: 123994-73-0 Catalog No: AG000LBW MDL No:
Product Description
Catalog Number:
AG000LBW
Chemical Name:
6H-Purin-6-one, 2-[(4-ethylphenyl)amino]-1,9-dihydro-
CAS Number:
123994-73-0
Molecular Formula:
C13H13N5O
Molecular Weight:
255.2752
IUPAC Name:
2-(4-ethylanilino)-1,7-dihydropurin-6-one
InChI:
InChI=1S/C13H13N5O/c1-2-8-3-5-9(6-4-8)16-13-17-11-10(12(19)18-13)14-7-15-11/h3-7H,2H2,1H3,(H3,14,15,16,17,18,19)
InChI Key:
QGHSUEJTSRYKDT-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1)Nc1[nH]c(=O)c2c(n1)[nH]cn2
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.112g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
255.281g/mol
Monoisotopic Mass:
255.112g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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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