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−OOONNNH2NNOPO−O−OHOHOHONa+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

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Beta-nadph tetra(cyclohexylammonium) salt100929-71-3Salt

Similar compounds

Disodium NADH606-68-886 % similar Nicotinamide hypoxanthine dinucleotide phosphate reduced tetrasodium salt42934-87-281 % similar Trisodium adenosine 5′-diphosphate2092-65-160 % similar Adenosine 5′-(trihydrogen diphosphate), trilithium salt31008-64-755 % similar ATP disodium987-65-555 % similar Adenosine 5′-monophosphate disodium4578-31-854 % similar Sodium adenosine 5′-diphosphate20398-34-954 % similar Adenosine-5′-diphosphate disodium salt16178-48-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook