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149542-21-2 | Coenzyme A, S-(2-chlorooctanoate) (9CI)
CAS No: 149542-21-2 Catalog No: AG001LTT MDL No:
Product Description
Catalog Number:
AG001LTT
Chemical Name:
Coenzyme A, S-(2-chlorooctanoate) (9CI)
CAS Number:
149542-21-2
IUPAC Name:
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-chlorooctanethioate
InChI:
InChI=1S/C29H49ClN7O17P3S/c1-4-5-6-7-8-17(30)28(42)58-12-11-32-19(38)9-10-33-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)37-16-36-20-24(31)34-15-35-25(20)37/h15-18,21-23,27,39-40H,4-14H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17?,18-,21-,22-,23+,27-/m1/s1
InChI Key:
SNCMDUSFYNOAEN-PMDCUQHOSA-N
Properties
Complexity:
1520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
927.181g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
928.174g/mol
Monoisotopic Mass:
927.181g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
389A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1
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