chempirical

Cytidine 5′-(trihydrogen diphosphate), 2′-deoxy-, trisodium salt, hydrate

C9H14N3Na3O11P2CAS 151151-32-5471.14 g/mol

Open in Covalent MOL file
HNNOHOPO−OOPO−O−OOOHNH2ONa+Na+Na+
AlcoholEtherPhenolPhosphate

Properties

Molecular formula
C9H14N3Na3O11P2
Molar mass
471.14 g/mol
Exact mass
470.9797 Da
logP
-3.02Crippen estimate
Polar surface area
236.2 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
6
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
151151-32-5
SMILES
N=c1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(O)n1.O.[Na+].[Na+].[Na+]
InChIKey
GPTFYOCECZUHKE-OIXZBRQUSA-N
InChI
InChI=1S/C9H15N3O10P2.3Na.H2O/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17;;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17);;;;1H2/t5-,6+,8+;;;;/m0..../s1

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Work with Cytidine 5′-(trihydrogen diphosphate), 2′-deoxy-, trisodium salt, hydrate

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

2′-Deoxycytidine 5′-phosphate disodium salt13085-50-281 % similar Cytidine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, sodium salt (1:2)102783-51-777 % similar Trisodium cytidine 5′-diphosphate34393-59-469 % similar Deoxycytidine monophosphate1032-65-164 % similar Thymidine 5′-diphosphate trisodium salt95648-78-559 % similar TTP tetrasodium salt3624-46-257 % similar Deoxyuridine 5′-monophosphate disodium salt42155-08-857 % similar Disodium 5′-cytidylate6757-06-857 % similar

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

Elsewhere

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