CAS 102185-37-5 | Coenzyme A, S-benzoate, trilithium salt (9CI) | CAS Number 102185-37-5

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102185-37-5 | Coenzyme A, S-benzoate, trilithium salt (9CI)

CAS No: 102185-37-5 Catalog No: AG0006U8 MDL No:

Product Description

Catalog Number:

AG0006U8

Chemical Name:

Coenzyme A, S-benzoate, trilithium salt (9CI)

CAS Number:

102185-37-5

Molecular Formula:

C28H40LiN7O17P3S

Molecular Weight:

878.5812

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] benzenecarbothioate;lithium

InChI:

InChI=1S/C28H40N7O17P3S.Li/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);

InChI Key:

MZTZMXZFJIIHOT-UHFFFAOYSA-N

SMILES:

O=C(NCCSC(=O)c1ccccc1)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Li]