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125802-58-6 | 9H-Purin-6-amine, N-(3-bromophenyl)-2-chloro-9-(phenylmethyl)-
CAS No: 125802-58-6 Catalog No: AG000ORJ MDL No:
Product Description
Catalog Number:
AG000ORJ
Chemical Name:
9H-Purin-6-amine, N-(3-bromophenyl)-2-chloro-9-(phenylmethyl)-
CAS Number:
125802-58-6
Molecular Formula:
C18H13BrClN5
Molecular Weight:
414.6863
IUPAC Name:
9-benzyl-N-(3-bromophenyl)-2-chloropurin-6-amine
InChI:
InChI=1S/C18H13BrClN5/c19-13-7-4-8-14(9-13)22-16-15-17(24-18(20)23-16)25(11-21-15)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,22,23,24)
InChI Key:
NPIIPOQZWVIIGK-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)Nc1nc(Cl)nc2c1ncn2Cc1ccccc1
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.004g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
414.691g/mol
Monoisotopic Mass:
413.004g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
Literature
| Title | Journal |
|---|---|
| Antirhinovirus activity of 6-anilino-9-benzyl-2-chloro-9H-purines. | Journal of medicinal chemistry 19900501 |
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