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200393-05-1 | Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-, inner salt, 1,4-butanedisulfonate (1:1)
CAS No: 200393-05-1 Catalog No: AG002CPQ MDL No:
Product Description
Catalog Number:
AG002CPQ
Chemical Name:
Adenosine, 5'-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5'-deoxy-, inner salt, 1,4-butanedisulfonate (1:1)
CAS Number:
200393-05-1
IUPAC Name:
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;butane-1,4-disulfonic acid
InChI:
InChI=1S/C15H22N6O5S.C4H10O6S2/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4H2,(H,5,6,7)(H,8,9,10)/t7-,8+,10+,11+,14+,27?;/m0./s1
InChI Key:
TYXBLACMHQBEEW-XKGORWRGSA-N
Properties
Complexity:
794
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
616.129g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
616.676g/mol
Monoisotopic Mass:
616.129g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
312A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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