chempirical

Thymidine 5′-diphosphate trisodium salt

C10H13N2Na3O11P2CAS 95648-78-5468.13 g/mol

Open in Covalent MOL file
NOHOPO−OOPO−O−OOONHONa+Na+Na+
AlcoholEtherPhenolPhosphate

Properties

Molecular formula
C10H13N2Na3O11P2
Molar mass
468.13 g/mol
Exact mass
467.9688 Da
logP
-2.01Crippen estimate
Polar surface area
197.9 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
6
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
95648-78-5
SMILES
Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1O.[Na+].[Na+].[Na+]
InChIKey
SHUGIGNHKFBSJH-SPSULGLQSA-N
InChI
InChI=1S/C10H16N2O11P2.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18);;;/t6-,7+,8+;;;/m0.../s1

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Names and synonyms

2 names
  • Thymidine 5′-(trihydrogen diphosphate), sodium salt (1:3)
  • Thymidine 5′-(trihydrogen diphosphate), trisodium salt

Work with Thymidine 5′-diphosphate trisodium 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

TTP tetrasodium salt3624-46-297 % similar Disodium 5′-dtmp33430-62-587 % similar Thymidine 5′-(tetrahydrogen triphosphate), sodium salt (1:3)27821-54-179 % similar Deoxyuridine 5′-monophosphate disodium salt42155-08-862 % similar Telbivudine3424-98-460 % similar Thymidine50-89-560 % similar Cytidine 5′-(trihydrogen diphosphate), 2′-deoxy-, trisodium salt, hydrate151151-32-559 % similar 2'-Deoxyguanosine-5'-diphosphate trisodium salt102783-74-456 % similar

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

Elsewhere

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