Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-carboxy-1-β-D-ribofuranosylpyridinium inner salt, monosodium salt

CAS Registry Number®

104809-30-5
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CAS Name

Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-carboxy-1-β-D-ribofuranosylpyridinium inner salt, monosodium salt

Molecular Formula

C21H26N6O15P2.Na

Cite this Page

Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-carboxy-1-β-D-ribofuranosylpyridinium inner salt, monosodium salt.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=104809-30-5 (retrieved 2023-05-29) (CAS RN: 104809-30-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C21H26N6O15P2.Na/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33;/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37);/t10-,11-,13-,14-,15-,16-,19-,20-;/m1./s1

InChIKey

InChIKey=SSMFFDBXAUKIMZ-RHANTIMGSA-N

SMILES

O[C@H]1[C@](N2C=3C(N=C2)=C(N)N=CN3)(O[C@H](COP(OP(OC[C@H]4O[C@]([C@H](O)[C@@H]4O)([N+]=5C=C(C([O-])=O)C=CC5)[H])(=O)O)(=O)O)[C@H]1O)[H].[Na]

Canonical SMILES

[Na].O=C([O-])C1=CC=C[N+](=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O)C(O)C2O

Other Names for this Substance

  • Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-carboxy-1-β-D-ribofuranosylpyridinium inner salt, monosodium salt