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80054-30-4 | Phenol, 4-[(1H-purin-6-ylamino)methyl]-
CAS No: 80054-30-4 Catalog No: AG0055AA MDL No:
Product Description
Catalog Number:
AG0055AA
Chemical Name:
Phenol, 4-[(1H-purin-6-ylamino)methyl]-
CAS Number:
80054-30-4
Molecular Formula:
C12H11N5O
Molecular Weight:
241.2486
IUPAC Name:
4-[(7H-purin-6-ylamino)methyl]phenol
InChI:
InChI=1S/C12H11N5O/c18-9-3-1-8(2-4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17)
InChI Key:
XTKJIEMODDQCRV-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)CNc1[nH]cnc2c1ncn2
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.096g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
241.254g/mol
Monoisotopic Mass:
241.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| NHBA isolated from Gastrodia elata exerts sedative and hypnotic effects in sodium pentobarbital-treated mice. | Pharmacology, biochemistry, and behavior 20120901 |
| 6-(2-Chloro-benzyl-amino)purinium tetra-chlorido(dimethyl sulfoxide-κO)(nitrosyl-κN)ruthenate(III) monohydrate. | Acta crystallographica. Section E, Structure reports online 20080401 |
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