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125827-87-4 | 9H-Purin-6-amine, 2-chloro-N-(4-methoxyphenyl)-9-(phenylmethyl)-
CAS No: 125827-87-4 Catalog No: AG000OT7 MDL No:
Product Description
Catalog Number:
AG000OT7
Chemical Name:
9H-Purin-6-amine, 2-chloro-N-(4-methoxyphenyl)-9-(phenylmethyl)-
CAS Number:
125827-87-4
Molecular Formula:
C19H16ClN5O
Molecular Weight:
365.8162
IUPAC Name:
9-benzyl-N-(4-butoxyphenyl)-2-chloropurin-6-amine
InChI:
InChI=1S/C22H22ClN5O/c1-2-3-13-29-18-11-9-17(10-12-18)25-20-19-21(27-22(23)26-20)28(15-24-19)14-16-7-5-4-6-8-16/h4-12,15H,2-3,13-14H2,1H3,(H,25,26,27)
InChI Key:
FSCRDKFVTWQAHM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Nc1nc(Cl)nc2c1ncn2Cc1ccccc1
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.151g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
407.902g/mol
Monoisotopic Mass:
407.151g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
Literature
| Title | Journal |
|---|---|
| Antirhinovirus activity of 6-anilino-9-benzyl-2-chloro-9H-purines. | Journal of medicinal chemistry 19900501 |
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