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125802-50-8 | Benzoic acid, 4-[[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]amino]-, ethyl ester
CAS No: 125802-50-8 Catalog No: AG000ORR MDL No:
Product Description
Catalog Number:
AG000ORR
Chemical Name:
Benzoic acid, 4-[[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]amino]-, ethyl ester
CAS Number:
125802-50-8
Molecular Formula:
C21H18ClN5O2
Molecular Weight:
407.8529
IUPAC Name:
ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate
InChI:
InChI=1S/C21H18ClN5O2/c1-2-29-20(28)15-8-10-16(11-9-15)24-18-17-19(26-21(22)25-18)27(13-23-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,24,25,26)
InChI Key:
KBHQTWWVUNNEJW-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)Nc1nc(Cl)nc2c1ncn2Cc1ccccc1
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.115g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
407.858g/mol
Monoisotopic Mass:
407.115g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
81.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
Literature
| Title | Journal |
|---|---|
| Antirhinovirus activity of 6-anilino-9-benzyl-2-chloro-9H-purines. | Journal of medicinal chemistry 19900501 |
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