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125802-47-3 | 9H-Purin-6-amine, 2-chloro-N-[4-(1-methylethoxy)phenyl]-9-(phenylmethyl)-
CAS No: 125802-47-3 Catalog No: AG000ORU MDL No:
Product Description
Catalog Number:
AG000ORU
Chemical Name:
9H-Purin-6-amine, 2-chloro-N-[4-(1-methylethoxy)phenyl]-9-(phenylmethyl)-
CAS Number:
125802-47-3
Molecular Formula:
C21H20ClN5O
Molecular Weight:
393.8694
IUPAC Name:
9-benzyl-2-chloro-N-(4-propan-2-yloxyphenyl)purin-6-amine
InChI:
InChI=1S/C21H20ClN5O/c1-14(2)28-17-10-8-16(9-11-17)24-19-18-20(26-21(22)25-19)27(13-23-18)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,24,25,26)
InChI Key:
OVWFBOCGLDRWJN-UHFFFAOYSA-N
SMILES:
CC(Oc1ccc(cc1)Nc1nc(Cl)nc2c1ncn2Cc1ccccc1)C
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.136g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
393.875g/mol
Monoisotopic Mass:
393.136g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
Literature
| Title | Journal |
|---|---|
| Antirhinovirus activity of 6-anilino-9-benzyl-2-chloro-9H-purines. | Journal of medicinal chemistry 19900501 |
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