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Substance Name: 8-Mercapto-fad
RN: 71800-97-0
InChIKey: JFMZKPSRWVWWII-GEPAHFMJSA-N

Molecular Formula

  • C26-H31-N9-O15-P2-S

Molecular Weight

  • 803.593
 
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Names and Synonyms

Name of Substance

  • 8-Mercapto-fad

Systematic Name

  • Riboflavin 5'-(trihydrogen diphosphate), 8-demethyl-8-mercapto-, P'-5'-ester with adenosine

Registry Numbers

CAS Registry Number

  • 71800-97-0

System Generated Number

  • 0071800970

Structure Descriptors

InChI

1S/C26H31N9O15P2S/c1-9-2-10-11(3-15(9)53)34(23-17(31-10)24(41)33-26(42)32-23)4-12(36)18(38)13(37)5-47-51(43,44)50-52(45,46)48-6-14-19(39)20(40)25(49-14)35-8-30-16-21(27)28-7-29-22(16)35/h2-3,7-8,12-14,18-20,25,36-40,53H,4-6H2,1H3,(H,43,44)(H,45,46)(H2,27,28,29)(H,33,41,42)/t12-,13+,14+,18-,19+,20+,25+/m0/s1

InChIKey

JFMZKPSRWVWWII-GEPAHFMJSA-N

Smiles

Sc1c(cc2c(c1)n(C[C@@H]([C@@H]([C@@H](CO[P@@](O[P@@](OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1cnc3c(N)ncnc13)(O)=O)(=O)O)O)O)O)c1c(n2)c([nH]c(n1)=O)=O)C