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Citicoline Sodium
CAS: 33818-15-4 | C14H26N4NaO11P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33818-15-4
Molecular Formula:
C14H26N4NaO11P2
Molecular Mass:
511.32 g/mol
Names and Synonyms:
Citicoline Sodium
Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, inner salt, sodium salt (1:1)
Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, hydroxide, inner salt, monosodium salt
Choline, hydroxide, monoester with cytidine 5′-(trihydrogen pyrophosphate), inner salt, monosodium salt
Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, inner salt, monosodium salt
IP 302 sodium
Citicoline sodium
Cebroton
Brassel
Acticolin
Neurotron
Gerolin
Sinkron
Cidifos
Logan
Flussorex
CerAxon
Strolin
Identifiers:
SMILES:
C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O.[Na]
InChI:
InChI=1S/C14H26N4O11P2.Na/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21;/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25);/t9-,11-,12-,13-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 511.32 g/mol | CAS Common Chemistry |
| 511.3170000000001 g/mol | RDKit | |
| 511.09710019199997 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)([O-])OCC[N+](C)(C)C)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H26N4O11P2.Na/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21;/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25);/t9-,11-,12-,13-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GBRJGMTWFZWCCU-OCMLZEEQSA-N | CAS Common Chemistry |
| Name | Citicoline sodium | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 216.71 Ų | RDKit |
| LogP | -2.3686299999999956 | RDKit |
| Molar Refractivity | 104.74430000000004 | RDKit |
