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125802-56-4 | 9H-Purin-6-amine, 2-chloro-N-[4-(methylsulfonyl)phenyl]-9-(phenylmethyl)-
CAS No: 125802-56-4 Catalog No: AG000ORL MDL No:
Product Description
Catalog Number:
AG000ORL
Chemical Name:
9H-Purin-6-amine, 2-chloro-N-[4-(methylsulfonyl)phenyl]-9-(phenylmethyl)-
CAS Number:
125802-56-4
Molecular Formula:
C19H16ClN5O2S
Molecular Weight:
413.8806
IUPAC Name:
9-benzyl-2-chloro-N-(4-methylsulfonylphenyl)purin-6-amine
InChI:
InChI=1S/C19H16ClN5O2S/c1-28(26,27)15-9-7-14(8-10-15)22-17-16-18(24-19(20)23-17)25(12-21-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,23,24)
InChI Key:
RLYAXKDVFDEGQS-UHFFFAOYSA-N
SMILES:
Clc1nc(Nc2ccc(cc2)S(=O)(=O)C)c2c(n1)n(cn2)Cc1ccccc1
Properties
Complexity:
616
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.071g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
413.88g/mol
Monoisotopic Mass:
413.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Antirhinovirus activity of 6-anilino-9-benzyl-2-chloro-9H-purines. | Journal of medicinal chemistry 19900501 |
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