Citicoline Sodium

Synopsis, Chemistry

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Also known as: Citicoline sodium, 33818-15-4, Citicoline sodium salt, Cytidine 5'-diphosphocholine sodium, Cdp-choline sodium, Citicoline, sodium

Molecular Formula

C₁₄H₂₅N₄NaO₁₁P₂

Molecular Weight

510.31 g/mol

InChI Key

YWAFNFGRBBBSPD-KDVMHAGBSA-M

1 2D Structure

Citicoline Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate

2.1.2 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);/q;+1/p-1/t9-,11-,12-,13-;/m0./s1

2.1.3 InChI Key

YWAFNFGRBBBSPD-KDVMHAGBSA-M

2.1.4 Canonical SMILES

C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O.[Na+]

2.1.5 Isomeric SMILES

C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=CC(=NC2=O)N)O)O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Citicoline Sodium

2. 33818-15-4

3. Citicoline Sodium Salt

4. Cytidine 5'-diphosphocholine Sodium

5. Cdp-choline Sodium

6. Citicoline, Sodium

7. Cdp-choline, Sodium

8. Cytidine 5'-diphosphocholine Sodium Salt

9. Cytidine 5'-diphosphocholine Sodium Salt Dihydrate

10. Cytidine-5'-diphosphocholine Monosodium Salt

11. A821952

12. Sodium [[(2s,3r,4s,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] 2-(trimethylammonio)ethyl Phosphate;citicoline Sodium Salt

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₅N₄NaO₁₁P₂
Molecular Weight	510.31 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	510.08927590 g/mol
Monoisotopic Mass	510.08927590 g/mol
Topological Polar Surface Area	216 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	813
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2