chempirical

Thymidine 5′-(tetrahydrogen triphosphate), sodium salt (1:3)

C10H14N2Na3O14P3CAS 27821-54-1548.11 g/mol

Open in Covalent MOL file
NOHOPO−OOPO−OOPO−OOHOONHONa+Na+Na+
AlcoholEtherPhenolPhosphate

Properties

Molecular formula
C10H14N2Na3O14P3
Molar mass
548.11 g/mol
Exact mass
547.9351 Da
logP
-1.89Crippen estimate
Polar surface area
244.4 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
8
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
27821-54-1
SMILES
Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O)O2)c(=O)nc1O.[Na+].[Na+].[Na+]
InChIKey
KAGDVGHPCCXAPY-SPSULGLQSA-N
InChI
InChI=1S/C10H17N2O14P3.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);;;/t6-,7+,8+;;;/m0.../s1

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Names and synonyms

1 names
  • Thymidine 5′-(tetrahydrogen triphosphate), trisodium salt

Work with Thymidine 5′-(tetrahydrogen triphosphate), sodium salt (1:3)

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 salt3624-46-282 % similar Thymidine 5′-diphosphate trisodium salt95648-78-579 % similar Disodium 5′-dtmp33430-62-573 % similar 2'-Deoxycytidine-5'-triphosphate trisodium salt109909-44-670 % similar Sodium 2′-deoxyguanosine 5′-(tetrahydrogen triphosphate) (3:1)93919-41-663 % similar 2'-Deoxyuridine-5'-diphosphate sodium salt102814-06-258 % similar Telbivudine3424-98-457 % similar Thymidine50-89-557 % similar

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

Elsewhere

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