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121368-75-0 | N-(3-iodo-4-azidophenylpropionamido)cysteinyl-5-(2'-thiopyridyl)cysteine-coenzyme A
CAS No: 121368-75-0 Catalog No: AG00AJXA MDL No:
Product Description
Catalog Number:
AG00AJXA
Chemical Name:
N-(3-iodo-4-azidophenylpropionamido)cysteinyl-5-(2'-thiopyridyl)cysteine-coenzyme A
CAS Number:
121368-75-0
IUPAC Name:
(2R)-3-[2-[3-[[(2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]peroxy-hydroxyphosphoryl]-2-hydroxyacetyl]amino]propanoylamino]ethyldisulfanyl]-2-[3-(4-azido-3-iodophenyl)propanoylamino]heptanoic acid
InChI:
InChI=1S/C33H47IN11O19P3S2/c1-2-3-4-21(24(32(50)51)42-23(47)8-6-17-5-7-19(43-44-36)18(34)13-17)69-68-12-11-37-22(46)9-10-38-30(49)33(52)65(53,54)63-64-67(58,59)60-14-20-27(62-66(55,56)57)26(48)31(61-20)45-16-41-25-28(35)39-15-40-29(25)45/h5,7,13,15-16,20-21,24,26-27,31,33,48,52H,2-4,6,8-12,14H2,1H3,(H,37,46)(H,38,49)(H,42,47)(H,50,51)(H,53,54)(H,58,59)(H2,35,39,40)(H2,55,56,57)/t20-,21?,24+,26-,27-,31-,33-/m1/s1
InChI Key:
INNXFTJYJFYUQJ-FLQPUNRMSA-N
Properties
Complexity:
1940
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
1185.075g/mol
Formal Charge:
0
Heavy Atom Count:
69
Hydrogen Bond Acceptor Count:
27
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
1185.743g/mol
Monoisotopic Mass:
1185.075g/mol
Rotatable Bond Count:
29
Topological Polar Surface Area:
478A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.2
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