5′-Xanthylic acid, sodium salt (1:2)

C₁₀H₁₁N₄Na₂O₉PCAS 25899-70-1408.17 g/mol

Open in Covalent MOL file

Alcohol Ether Phenol Phosphate

Properties

Molecular formula: C₁₀H₁₁N₄Na₂O₉P
Molar mass: 408.17 g/mol
Exact mass: 408.0059 Da
logP: -2.80Crippen estimate
Polar surface area: 200.5 Å²
H-bond donors / acceptors: 6 / 10
Rotatable bonds: 4
Stereocentres: R, R, R, Sin SMILES atom order

Identifiers

CAS number

25899-70-1

SMILES

[O-]P([O-])(=O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc23)[C@H](O)[C@@H]1O.[Na+].[Na+]

InChIKey

YYKHTCICTDYYMT-LGVAUZIVSA-N

InChI

InChI=1S/C10H13N4O9P.2Na/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;;/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18);;/t3-,5-,6-,9-;;/m1../s1

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Names and synonyms

1 names

5′-Xanthylic acid, disodium salt

Work with 5′-Xanthylic acid, sodium salt (1:2)

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

Disodium inosinate4691-65-077 % similar Disodium guanylate5550-12-968 % similar Adenosine 5′-monophosphate disodium4578-31-866 % similar Inosine 5′-diphosphate disodium salt54735-61-464 % similar Xanthosine146-80-563 % similar Disodium ump3387-36-858 % similar Disodium 5′-cytidylate6757-06-857 % similar Trisodium adenosine 5′-diphosphate2092-65-157 % similar

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

Elsewhere

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