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124499-05-4 | Adenosine, 2-[(3-phenylpropyl)amino]- (9CI)
CAS No: 124499-05-4 Catalog No: AG000M45 MDL No:
Product Description
Catalog Number:
AG000M45
Chemical Name:
Adenosine, 2-[(3-phenylpropyl)amino]- (9CI)
CAS Number:
124499-05-4
Molecular Formula:
C19H24N6O4
Molecular Weight:
400.4317
IUPAC Name:
(2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C19H24N6O4/c20-16-13-17(25(10-22-13)18-15(28)14(27)12(9-26)29-18)24-19(23-16)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,26-28H,4,7-9H2,(H3,20,21,23,24)/t12-,14-,15-,18-/m1/s1
InChI Key:
KNGDTUPYRQLCDN-SCFUHWHPSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCCc1ccccc1)nc2N
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
400.186g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
400.439g/mol
Monoisotopic Mass:
400.186g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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