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Cytidine Diphosphate Choline
CAS: 987-78-0 | C14H26N4O11P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
987-78-0
Molecular Formula:
C14H26N4O11P2
Molecular Mass:
488.33 g/mol
Names and Synonyms:
Cytidine Diphosphate Choline
Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, inner salt
Cytidine 5′-(trihydrogen diphosphate), P′-[2-(trimethylammonio)ethyl] ester, hydroxide, inner salt
Choline, hydroxide, 5′-ester with cytidine 5′-(trihydrogen pyrophosphate), inner salt
Cytidine 5′-diphosphate choline
Citicoline
Cytidine diphosphate choline ester
Nicholin
Niticolin
Cereb
Colite
Nicolin
Recofnan
Ensign
Suncholin
CDP-choline
Cytidine diphosphate choline
Cytidine diphosphorylcholine
Cytidine diphosphocholine
Cytidine 5′-diphosphocholine
Cytidine 5′-(cholinyl pyrophosphate)
Cytidine choline diphosphate
Cytidine 5′-(choline diphosphate)
Choline 5′-cytidine diphosphate
Recognan
Choline cytidine diphosphate
Citicholine
Cytidoline
Citidoline
Somazina
Somazine
Reagin
Neucolis
Difosfocin
Sintoclar
Haocolin
Corenalin
Audes
Rexort
Citifar
Hornbest
Cyscholin
Emicholine F
NSC 122002
Cognizin
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
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
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 | 488.33 g/mol | CAS Common Chemistry |
| 488.3270000000001 g/mol | RDKit | |
| 488.10733091199995 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 |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 216.71 Ų | RDKit |
| LogP | -1.9878299999999969 | RDKit |
| Molar Refractivity | 98.99030000000003 | RDKit |
