chempirical

Nicotinamide hypoxanthine dinucleotide phosphate reduced tetrasodium salt

C21H25N6Na4O18P3CAS 42934-87-2834.34 g/mol

Open in Covalent MOL file
NOH2NOOPOO−OPOO−OONNNHNOOPOO−O−OHHOOHNa+Na+Na+Na+
AlcoholAlkeneAmideEtherPhosphateTertiary amine

Properties

Molecular formula
C21H25N6Na4O18P3
Molar mass
834.34 g/mol
Exact mass
834.0029 Da
logP
-17.37Crippen estimate
Polar surface area
369.4 Ų
H-bond donors / acceptors
5 / 21
Rotatable bonds
13
Stereocentres
R, R, S, R, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
42934-87-2
SMILES
C1C=CN(C=C1C(=O)N)[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)N4C=NC5=C4N=CNC5=O)OP(=O)([O-])[O-])O)O)O.[Na+].[Na+].[Na+].[Na+]
InChIKey
WATYJGGOIVQJOT-ITGWJZMWSA-J
InChI
InChI=1S/C21H29N6O18P3.4Na/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32;;;;/h1,3-4,7-8,10-11,13-16,20-21,28-30H,2,5-6H2,(H2,22,31)(H,36,37)(H,38,39)(H,23,24,32)(H2,33,34,35);;;;/q;4*+1/p-4/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1

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Names and synonyms

1 names
  • Nicotinamide hypoxanthine dinucleotidephosphate, reducedform tetrasodium

Work with Nicotinamide hypoxanthine dinucleotide phosphate reduced tetrasodium salt

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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