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115204-61-0 | Benzonitrile, 4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]-
CAS No: 115204-61-0 Catalog No: AG000GFJ MDL No:
Product Description
Catalog Number:
AG000GFJ
Chemical Name:
Benzonitrile, 4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]-
CAS Number:
115204-61-0
Molecular Formula:
C15H13ClN6
Molecular Weight:
312.7569
IUPAC Name:
4-[[2-chloro-6-(dimethylamino)purin-9-yl]methyl]benzonitrile
InChI:
InChI=1S/C15H13ClN6/c1-21(2)13-12-14(20-15(16)19-13)22(9-18-12)8-11-5-3-10(7-17)4-6-11/h3-6,9H,8H2,1-2H3
InChI Key:
VOWQHOIVWIVHOJ-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Cn1cnc2c1nc(Cl)nc2N(C)C
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.089g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.761g/mol
Monoisotopic Mass:
312.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| 9-Benzyl-6-(dimethylamino)-9H-purines with antirhinovirus activity. | Journal of medicinal chemistry 19881001 |
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