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161536-30-7 | Adenosine, 2-[[2-(4-aminophenyl)ethyl]amino]- (9CI)
CAS No: 161536-30-7 Catalog No: AG001VNM MDL No:
Product Description
Catalog Number:
AG001VNM
Chemical Name:
Adenosine, 2-[[2-(4-aminophenyl)ethyl]amino]- (9CI)
CAS Number:
161536-30-7
Molecular Formula:
C18H23N7O4
Molecular Weight:
401.4197
IUPAC Name:
(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C18H23N7O4/c19-10-3-1-9(2-4-10)5-6-21-18-23-15(20)12-16(24-18)25(8-22-12)17-14(28)13(27)11(7-26)29-17/h1-4,8,11,13-14,17,26-28H,5-7,19H2,(H3,20,21,23,24)/t11-,13-,14-,17-/m1/s1
InChI Key:
KIMDKKYTPNEFBU-LSCFUAHRSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)N)nc2N
Properties
Complexity:
538
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
401.181g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
401.427g/mol
Monoisotopic Mass:
401.181g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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