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19774-86-8 | Coenzyme A, S-(3-oxohexanoate)
CAS No: 19774-86-8 Catalog No: AG002AZY MDL No:
Product Description
Catalog Number:
AG002AZY
Chemical Name:
Coenzyme A, S-(3-oxohexanoate)
CAS Number:
19774-86-8
Molecular Formula:
C27H44N7O18P3S
Molecular Weight:
879.6606
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] 3-oxohexanethioate
InChI:
InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1
InChI Key:
NFOYYXQAVVYWKV-HDRQGHTBSA-N
SMILES:
CCCC(=O)CC(=O)SCCNC(=O)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:
1530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
879.168g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
23
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
879.661g/mol
Monoisotopic Mass:
879.168g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
406A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5
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