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88643-32-7 | Adenosine, 5'-S-(2-amino-2-carboxy-1,1-dimethylethyl)-5'-thio-
CAS No: 88643-32-7 Catalog No: AG004925 MDL No:
Product Description
Catalog Number:
AG004925
Chemical Name:
Adenosine, 5'-S-(2-amino-2-carboxy-1,1-dimethylethyl)-5'-thio-
CAS Number:
88643-32-7
Molecular Formula:
C15H22N6O5S
Molecular Weight:
398.4374
IUPAC Name:
2-amino-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-3-methylbutanoic acid
InChI:
InChI=1S/C15H22N6O5S/c1-15(2,10(16)14(24)25)27-3-6-8(22)9(23)13(26-6)21-5-20-7-11(17)18-4-19-12(7)21/h4-6,8-10,13,22-23H,3,16H2,1-2H3,(H,24,25)(H2,17,18,19)
InChI Key:
ATGWONWTBUCXGC-UHFFFAOYSA-N
SMILES:
OC(=O)C(C(SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)(C)C)N
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.137g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
398.438g/mol
Monoisotopic Mass:
398.137g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.2
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