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102029-71-0 | Adenosine, 5'-(hydrogen butanedioate)
CAS No: 102029-71-0 Catalog No: AG0006EB MDL No:
Product Description
Catalog Number:
AG0006EB
Chemical Name:
Adenosine, 5'-(hydrogen butanedioate)
CAS Number:
102029-71-0
Molecular Formula:
C14H17N5O7
Molecular Weight:
367.3141
IUPAC Name:
4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
InChI:
InChI=1S/C14H17N5O7/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)6(26-14)3-25-8(22)2-1-7(20)21/h4-6,10-11,14,23-24H,1-3H2,(H,20,21)(H2,15,16,17)/t6-,10-,11-,14-/m1/s1
InChI Key:
SOVSEJILHKLDOS-UISLRAPISA-N
SMILES:
OC(=O)CCC(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Properties
Complexity:
538
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
367.113g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
367.318g/mol
Monoisotopic Mass:
367.113g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
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