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10018-93-6 | Coenzyme A, S-(2E)-2-hexenoate
CAS No: 10018-93-6 Catalog No: AG00016B MDL No:
Product Description
Catalog Number:
AG00016B
Chemical Name:
Coenzyme A, S-(2E)-2-hexenoate
CAS Number:
10018-93-6
Molecular Formula:
C27H44N7O17P3S
Molecular Weight:
863.6612
IUPAC Name:
S-[2-[3-[[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] hex-2-enethioate
InChI:
InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22?,26-/m1/s1
InChI Key:
OINXHIBNZUUIMR-ZOGSZLKASA-N
SMILES:
CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(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:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
863.173g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
863.662g/mol
Monoisotopic Mass:
863.173g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
389A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
-3.8
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