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Substance Name: EINECS 309-116-9
RN: 100063-53-4
InChIKey: IYVMNGZZLLJSDB-WUEGHLCSSA-N

Molecular Formula

  • C21-H28-N7-O15-P3-S.2Na

Molecular Weight

  • 805.4532
 
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Names and Synonyms

Results Name

  • EINECS 309-116-9

Synonym

  • EINECS 309-116-9

Systematic Name

  • Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate),5',5'-ester with 3-(aminothioxomethyl)-1-beta-D-ribofuranosylpyri dinium hydroxide, inner salt, disodium salt

Registry Numbers

CAS Registry Number

  • 100063-53-4

System Generated Number

  • 0100063534

Molecular Formulas

Molecular Formula

  • C21-H28-N7-O15-P3-S.2Na

Molecular Formula Fragments

  • C21-H28-N7-O15-P3-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C21H28N7O16P3S.2Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48;;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48);;/q;2*+1/t10-,11-,13-,14-,15-,16-,20-,21-;;/m1../s1

InChIKey

IYVMNGZZLLJSDB-WUEGHLCSSA-N

Smiles

c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=S)N.[Na+].[Na+]