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94779-90-5 | Adenosine, N-[2-(4-hydroxy-3,5-diiodophenyl)-1-methylethyl]-, (R)-
CAS No: 94779-90-5 Catalog No: AG0068FB MDL No:
Product Description
Catalog Number:
AG0068FB
Chemical Name:
Adenosine, N-[2-(4-hydroxy-3,5-diiodophenyl)-1-methylethyl]-, (R)-
CAS Number:
94779-90-5
Molecular Formula:
C19H21I2N5O5
Molecular Weight:
653.2095
IUPAC Name:
2-[6-[1-(4-hydroxy-3,5-diiodophenyl)propan-2-ylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C19H21I2N5O5/c1-8(2-9-3-10(20)14(28)11(21)4-9)25-17-13-18(23-6-22-17)26(7-24-13)19-16(30)15(29)12(5-27)31-19/h3-4,6-8,12,15-16,19,27-30H,2,5H2,1H3,(H,22,23,25)
InChI Key:
JGHHSCUUKZLDMH-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC(Cc1cc(I)c(c(c1)I)O)C
Properties
Complexity:
600
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
652.963g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
653.216g/mol
Monoisotopic Mass:
652.963g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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