chempirical

Cytidine triphosphate disodium dihydrate

C9H18N3Na2O16P3CAS 81012-87-5563.15 g/mol

Open in Covalent MOL file
H+H+NONH2NOOPOO−OPOO−OPOO−O−OHHOH2OH2ONa+Na+
AlcoholEtherPhosphatePrimary amine

Properties

Molecular formula
C9H18N3Na2O16P3
Molar mass
563.15 g/mol
Exact mass
562.9695 Da
logP
-12.16Crippen estimate
Polar surface area
344.7 Ų
H-bond donors / acceptors
3 / 16
Rotatable bonds
8
Stereocentres
R, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
81012-87-5
SMILES
[H+].[H+].C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.O.O.[Na+].[Na+]
InChIKey
KNSYTSUGTLJHPS-ODQFIEKDSA-L
InChI
InChI=1S/C9H16N3O14P3.2Na.2H2O/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;;2*1H2/q;2*+1;;/p-2/t4-,6-,7-,8-;;;;/m1..../s1

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Names and synonyms

1 names
  • Cytidine-5'-triphosphate disodium salt dihydrate

Work with Cytidine triphosphate disodium dihydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cytidine-5'-triphosphate disodium salt123334-07-6Salt Cytidine 5'-triphosphate sodium salt93688-66-5Salt, stereo not defined

Similar compounds

Cytidine-5'-diphosphate disodium salt54394-90-075 % similar Uridine-5′-triphosphate trisodium salt19817-92-663 % similar Disodium UMP3387-36-861 % similar Trisodium cytidine 5′-diphosphate34393-59-461 % similar Uridine-5′-diphosphate disodium salt27821-45-060 % similar 2'-Deoxycytidine-5'-triphosphate trisodium salt109909-44-657 % similar Disodium uridine diphosphoglucose28053-08-957 % similar Diquafosol tetrasodium211427-08-656 % similar

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

Elsewhere

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