chempirical

Cytidine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, sodium salt (1:2)

C9H14N3Na2O13P3CAS 102783-51-7511.12 g/mol

Open in Covalent MOL file
HNNOHOPO−OOPO−OOPOOHOHOOHNNa+Na+
AlcoholEtherPhenolPhosphate

Properties

Molecular formula
C9H14N3Na2O13P3
Molar mass
511.12 g/mol
Exact mass
510.9535 Da
logP
-1.70Crippen estimate
Polar surface area
251.2 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
8
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
102783-51-7
SMILES
N=c1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(=O)(O)O)O2)c(O)n1.[Na+].[Na+]
InChIKey
QGRIWAGEUGZHQH-CDNBRZBRSA-N
InChI
InChI=1S/C9H16N3O13P3.2Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;/t5-,6+,8+;;/m0../s1

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Names and synonyms

1 names
  • Cytidine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, disodium salt

Work with Cytidine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, 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

Cytidine 5′-(trihydrogen diphosphate), 2′-deoxy-, trisodium salt, hydrate151151-32-577 % similar Deoxycytidine monophosphate1032-65-175 % similar Cytidine-5′-triphosphate disodium salt36051-68-073 % similar 2′-Deoxycytidine 5′-phosphate disodium salt13085-50-273 % similar Cytidine-5′-triphosphate sodium salt18423-42-264 % similar Adenosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, disodium salt74299-50-660 % similar Trisodium cytidine 5′-diphosphate34393-59-457 % similar 2'-Deoxycytidine-5'-triphosphate trisodium salt109909-44-656 % similar

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

Elsewhere

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