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141345-13-3 | Adenosine, 2-(3-cyclohexyl-1-propynyl)- (9CI)
CAS No: 141345-13-3 Catalog No: AG001G9N MDL No:
Product Description
Catalog Number:
AG001G9N
Chemical Name:
Adenosine, 2-(3-cyclohexyl-1-propynyl)- (9CI)
CAS Number:
141345-13-3
Molecular Formula:
C19H25N5O4
Molecular Weight:
387.4329
IUPAC Name:
(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexylprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C19H25N5O4/c20-17-14-18(23-13(22-17)8-4-7-11-5-2-1-3-6-11)24(10-21-14)19-16(27)15(26)12(9-25)28-19/h10-12,15-16,19,25-27H,1-3,5-7,9H2,(H2,20,22,23)/t12-,15-,16-,19-/m1/s1
InChI Key:
RLHVEMZSFWQLLJ-BGIGGGFGSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CCC1CCCCC1)nc2N
Properties
Complexity:
604
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
387.191g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
387.44g/mol
Monoisotopic Mass:
387.191g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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