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Molecule
Citicoline Sodium
CAS: 33818-15-4 · C14H26N4NaO11P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33818-15-4
- Molecular Formula
- C14H26N4NaO11P2
- Molecular Mass
- 511.32 g/mol
Identifiers
CAS Registry Number
33818-15-4
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 Key
GBRJGMTWFZWCCU-OCMLZEEQSA-N
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
Names and Synonyms
- Citicoline Sodium Synonym
- Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, inner salt, sodium salt (1:1) Synonym
- Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, hydroxide, inner salt, monosodium salt Synonym
- Choline, hydroxide, monoester with cytidine 5′-(trihydrogen pyrophosphate), inner salt, monosodium salt Synonym
- Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, inner salt, monosodium salt Synonym
- IP 302 sodium Synonym
- Citicoline sodium Synonym
- Cebroton Synonym
- Brassel Synonym
- Acticolin Synonym
- Neurotron Synonym
- Gerolin Synonym
- Sinkron Synonym
- Cidifos Synonym
- Logan Synonym
- Flussorex Synonym
- CerAxon Synonym
- Strolin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 511.32 g/mol | CAS Common Chemistry |
| 511.3170000000001 g/mol | RDKit | |
| 511.317 g/mol | RDKit | |
| 512.325 g/mol | chempirical lib | |
| 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 |
| 12 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 216.71 Ų | RDKit |
| 236.75 Ų | chempirical lib | |
| LogP | -2.3686299999999956 | RDKit |
| -2.3686 | RDKit | |
| Molar Refractivity | 104.74430000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 511.09710019199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 511.32 g/mol. Edit any field — others recompute live.
