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29204-51-1 | Adenosine, N-(2,6-dimethylphenyl)- (9CI)
CAS No: 29204-51-1 Catalog No: AG002XNW MDL No:
Product Description
Catalog Number:
AG002XNW
Chemical Name:
Adenosine, N-(2,6-dimethylphenyl)- (9CI)
CAS Number:
29204-51-1
Molecular Formula:
C18H21N5O4
Molecular Weight:
371.3904
IUPAC Name:
(2R,3R,4S,5R)-2-[6-(2,6-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C18H21N5O4/c1-9-4-3-5-10(2)12(9)22-16-13-17(20-7-19-16)23(8-21-13)18-15(26)14(25)11(6-24)27-18/h3-5,7-8,11,14-15,18,24-26H,6H2,1-2H3,(H,19,20,22)/t11-,14-,15-,18-/m1/s1
InChI Key:
HPETYYDBPYNMLU-XKLVTHTNSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2Nc1c(C)cccc1C
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
371.159g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
371.397g/mol
Monoisotopic Mass:
371.159g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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