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Molecule
Cytidine Diphosphate Choline
CAS: 987-78-0 · C14H26N4O11P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 987-78-0
- Molecular Formula
- C14H26N4O11P2
- Molecular Mass
- 488.33 g/mol
Identifiers
CAS Registry Number
987-78-0
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
InChI Key
RZZPDXZPRHQOCG-OJAKKHQRSA-N
InChI
InChI=1S/C14H26N4O11P2/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
- Cytidine Diphosphate Choline Common Name
- Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, inner salt Synonym
- Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, hydroxide, inner salt Synonym
- Choline, hydroxide, 5′-ester with cytidine 5′-(trihydrogen pyrophosphate), inner salt Synonym
- Cytidine 5′-diphosphate choline Synonym
- Citicoline Synonym
- Cytidine diphosphate choline ester Synonym
- Nicholin Synonym
- Niticolin Synonym
- Cereb Synonym
- Colite Synonym
- Nicolin Synonym
- Recofnan Synonym
- Ensign Synonym
- Suncholin Synonym
- CDP-choline Synonym
- Cytidine diphosphate choline Synonym
- Cytidine diphosphorylcholine Synonym
- Cytidine diphosphocholine Synonym
- Cytidine 5′-diphosphocholine Synonym
- Cytidine 5′-(cholinyl pyrophosphate) Synonym
- Cytidine choline diphosphate Synonym
- Cytidine 5′-(choline diphosphate) Synonym
- Choline 5′-cytidine diphosphate Synonym
- Recognan Synonym
- Choline cytidine diphosphate Synonym
- Citicholine Synonym
- Cytidoline Synonym
- Citidoline Synonym
- Somazina Synonym
- Somazine Synonym
- Reagin Synonym
- Neucolis Synonym
- Difosfocin Synonym
- Sintoclar Synonym
- Haocolin Synonym
- Corenalin Synonym
- Audes Synonym
- Rexort Synonym
- Citifar Synonym
- Hornbest Synonym
- Cyscholin Synonym
- Emicholine F Synonym
- NSC 122002 Synonym
- Cognizin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.33 g/mol | CAS Common Chemistry |
| 488.3270000000001 g/mol | RDKit | |
| 488.327 g/mol | RDKit | |
| Canonical SMILES | 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/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=RZZPDXZPRHQOCG-OJAKKHQRSA-N | CAS Common Chemistry |
| Name | Cytidine diphosphate choline | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | -1.9878299999999969 | RDKit |
| -1.9878 | RDKit | |
| Molar Refractivity | 98.99030000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 488.10733091199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 488.33 g/mol. Edit any field — others recompute live.
