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160948-29-8 | 9H-Purin-2-amine, 6-(phenylmethoxy)-8-(trifluoromethyl)-
CAS No: 160948-29-8 Catalog No: AG001VJ5 MDL No:
Product Description
Catalog Number:
AG001VJ5
Chemical Name:
9H-Purin-2-amine, 6-(phenylmethoxy)-8-(trifluoromethyl)-
CAS Number:
160948-29-8
Molecular Formula:
C13H10F3N5O
Molecular Weight:
309.2466
IUPAC Name:
6-phenylmethoxy-8-(trifluoromethyl)-7H-purin-2-amine
InChI:
InChI=1S/C13H10F3N5O/c14-13(15,16)11-18-8-9(19-11)20-12(17)21-10(8)22-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,17,18,19,20,21)
InChI Key:
VZFRKMCCNQVAJK-UHFFFAOYSA-N
SMILES:
Nc1nc(OCc2ccccc2)c2c(n1)[nH]c(n2)C(F)(F)F
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.084g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
309.252g/mol
Monoisotopic Mass:
309.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Inactivation of O6-alkylguanine-DNA alkyltransferase by 8-substituted O6-benzylguanine analogs in mice. | Cancer chemotherapy and pharmacology 20010101 |
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