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102029-73-2 | Coenzyme A, S-acetate, trisodium salt (9CI)
CAS No: 102029-73-2 Catalog No: AG0006EA MDL No:
Product Description
Catalog Number:
AG0006EA
Chemical Name:
Coenzyme A, S-acetate, trisodium salt (9CI)
CAS Number:
102029-73-2
Molecular Formula:
C23H38N7NaO17P3S
Molecular Weight:
832.5606
IUPAC Name:
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;sodium
InChI:
InChI=1S/C23H38N7O17P3S.Na/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38);
InChI Key:
XGCDESRMLMCTPI-UHFFFAOYSA-N
SMILES:
O=C(NCCSC(=O)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Na]
Properties
Complexity:
1380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
832.116g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
832.56g/mol
Monoisotopic Mass:
832.116g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
389A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
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