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124900-43-2 | Coenzyme A, S-(3-methylbenzeneacetate) (9CI)
CAS No: 124900-43-2 Catalog No: AG000MV0 MDL No:
Product Description
Catalog Number:
AG000MV0
Chemical Name:
Coenzyme A, S-(3-methylbenzeneacetate) (9CI)
CAS Number:
124900-43-2
Molecular Formula:
C30H44N7O17P3S
Molecular Weight:
899.6933
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-(3-methylphenyl)ethanethioate
InChI:
InChI=1S/C30H44N7O17P3S/c1-17-5-4-6-18(11-17)12-21(39)58-10-9-32-20(38)7-8-33-28(42)25(41)30(2,3)14-51-57(48,49)54-56(46,47)50-13-19-24(53-55(43,44)45)23(40)29(52-19)37-16-36-22-26(31)34-15-35-27(22)37/h4-6,11,15-16,19,23-25,29,40-41H,7-10,12-14H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1
InChI Key:
NKSKBWZEZMJLSI-FUEUKBNZSA-N
SMILES:
O=C(NCCSC(=O)Cc1cccc(c1)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Properties
Complexity:
1570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
899.173g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
899.695g/mol
Monoisotopic Mass:
899.173g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
389A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.7
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