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Substance Name: 3-(O-5''-(thymidine)2'-succinyloxyethylthio)rifamycin S
RN: 191152-94-0
InChIKey: PTKCNQZTWYOMIC-CEIIIIIZSA-N

Molecular Formula

  • C53-H65-N3-O20-S

Molecular Weight

  • 1096.1635
 
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Names and Synonyms

  • 3-(O-5''-(thymidine)2'-succinyloxyethylthio)rifamycin S

Registry Numbers

CAS Registry Number

  • 191152-94-0

System Generated Number

  • 0191152940

Structure Descriptors

InChI

1S/C53H65N3O20S/c1-23-12-11-13-24(2)50(67)54-40-44(64)38-37(45(65)48(40)77-19-18-71-35(59)14-15-36(60)72-22-33-31(58)20-34(75-33)56-21-25(3)51(68)55-52(56)69)39-47(29(7)43(38)63)76-53(9,49(39)66)73-17-16-32(70-10)26(4)46(74-30(8)57)28(6)42(62)27(5)41(23)61/h11-13,16-17,21,23,26-28,31-34,41-42,46,58,61-63H,14-15,18-20,22H2,1-10H3,(H,54,67)(H,55,68,69)/b12-11+,17-16+,24-13-/t23-,26+,27+,28+,31?,32-,33+,34+,41-,42+,46+,53-/m0/s1

InChIKey

PTKCNQZTWYOMIC-CEIIIIIZSA-N

Smiles

Cc1cn(c(=O)[nH]c1=O)[C@H]2CC([C@H](O2)COC(=O)CCC(=O)OCCSC3=C4C(=O)c5c(c6c(c(c5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N4)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C3=O)O