Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt, ion(3-)
CAS Registry Number®
165676-60-8
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CAS Name
Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt, ion(3-)Molecular Formula
C21H25N7O17P3Cite this Page
Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt, ion(3-). CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=165676-60-8 (retrieved ) (CAS RN: 165676-60-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-K
SMILES
O(P(=O)([O-])[O-])[C@H]1[C@@H](O[C@H](COP(OP(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[N+]=3C=C(C(N)=O)C=CC3)(=O)[O-])(=O)[O-])[C@H]1O)N4C=5C(N=C4)=C(N)N=CN5
Canonical SMILES
O=C(N)C1=CC=C[N+](=C1)C2OC(COP(=O)([O-])OP(=O)([O-])OCC3OC(N4C=NC=5C(=NC=NC54)N)C(OP(=O)([O-])[O-])C3O)C(O)C2O
Other Names for this Substance
- Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium, inner salt, ion(3-)
