chempirical

Sodium adenosine 5′-(trihydrogen diphosphate) 2′-(dihydrogen phosphate) P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide (4:1)

C21H26N7Na4O17P3CAS 2646-71-1833.35 g/mol

Open in Covalent MOL file
NH2ONOOPO−OOPO−OOONNH2NNNOPO−O−OOHHOHONa+Na+Na+Na+
AlcoholAlkeneEtherPhosphatePrimary amineTertiary amine

Properties

Molecular formula
C21H26N7Na4O17P3
Molar mass
833.35 g/mol
Exact mass
833.0189 Da
logP
-3.04Crippen estimate
Polar surface area
365.1 Ų
H-bond donors / acceptors
10 / 18
Rotatable bonds
13
Stereocentres
R, R, R, R, R, R, S, Rin SMILES atom order

Identifiers

CAS number
2646-71-1
SMILES
NC(=O)C1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc45)[C@H](OP([O-])([O-])=O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.[Na+].[Na+].[Na+].[Na+]
InChIKey
CVDZNZFKOZAKIA-ITGWJZMWSA-N
InChI
InChI=1S/C21H30N7O17P3.4Na/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;;;;/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);;;;/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1

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Names and synonyms

3 names
  • Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide, sodium salt (1:4)
  • Adenosine, 2′-(dihydrogen phosphate) 5′-(trihydrogen pyrophosphate), 5′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosylnicotinamide, tetrasodium salt
  • Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide, tetrasodium salt

Work with Sodium adenosine 5′-(trihydrogen diphosphate) 2′-(dihydrogen phosphate) P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide (4:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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