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Home > Other Building Blocks > 148527-87-1
148527-87-1 | Adenosine, 2-[(2-cyanoethyl)thio]- (9CI)
CAS No: 148527-87-1 Catalog No: AG001L00 MDL No:
Product Description
Catalog Number:
AG001L00
Chemical Name:
Adenosine, 2-[(2-cyanoethyl)thio]- (9CI)
CAS Number:
148527-87-1
Molecular Formula:
C13H16N6O4S
Molecular Weight:
352.3689
IUPAC Name:
3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylpropanenitrile
InChI:
InChI=1S/C13H16N6O4S/c14-2-1-3-24-13-17-10(15)7-11(18-13)19(5-16-7)12-9(22)8(21)6(4-20)23-12/h5-6,8-9,12,20-22H,1,3-4H2,(H2,15,17,18)/t6-,8-,9-,12-/m1/s1
InChI Key:
IAEBWUNZHMTRJH-WOUKDFQISA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(SCCC#N)nc2N
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
352.095g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
352.369g/mol
Monoisotopic Mass:
352.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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