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128490-02-8 | Adenosine, 5'-[[[2-(aminomethyl)phenyl]methyl]methylamino]-5'-deoxy- (9CI)
CAS No: 128490-02-8 Catalog No: AG000Y4P MDL No:
Product Description
Catalog Number:
AG000Y4P
Chemical Name:
Adenosine, 5'-[[[2-(aminomethyl)phenyl]methyl]methylamino]-5'-deoxy- (9CI)
CAS Number:
128490-02-8
Molecular Formula:
C19H25N7O3
Molecular Weight:
399.4469
IUPAC Name:
(2R,3S,4R,5R)-2-[[[2-(aminomethyl)phenyl]methyl-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
InChI:
InChI=1S/C19H25N7O3/c1-25(7-12-5-3-2-4-11(12)6-20)8-13-15(27)16(28)19(29-13)26-10-24-14-17(21)22-9-23-18(14)26/h2-5,9-10,13,15-16,19,27-28H,6-8,20H2,1H3,(H2,21,22,23)/t13-,15-,16-,19-/m1/s1
InChI Key:
BKCKWSAOAPSKLR-NVQRDWNXSA-N
SMILES:
NCc1ccccc1CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
399.202g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
399.455g/mol
Monoisotopic Mass:
399.202g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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