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89705-22-6 | 5'-Adenylic acid, N-[2-(4-aminophenyl)ethyl]-
CAS No: 89705-22-6 Catalog No: AG0043YB MDL No:
Product Description
Catalog Number:
AG0043YB
Chemical Name:
5'-Adenylic acid, N-[2-(4-aminophenyl)ethyl]-
CAS Number:
89705-22-6
Molecular Formula:
C18H23N6O7P
Molecular Weight:
466.3850
IUPAC Name:
[5-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C18H23N6O7P/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(26)14(25)12(31-18)7-30-32(27,28)29/h1-4,8-9,12,14-15,18,25-26H,5-7,19H2,(H,20,21,22)(H2,27,28,29)
InChI Key:
BHSFILYSUXINQK-UHFFFAOYSA-N
SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2NCCc1ccc(cc1)N)COP(=O)(O)O
Properties
Complexity:
666
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
466.137g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
466.391g/mol
Monoisotopic Mass:
466.137g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
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