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API & reference standards

Citicoline sodium

Citicoline sodium is listed in the API and reference-standard collection under CAS 33818-15-4. Its represented structure has formula C14H25N4NaO11P2 and a calculated molecular weight of 510.31 g/mol.

2D chemical structure

N + O P O O - O P O O - O O N H 2 N N O H O O H N a + ( R ) ( R ) ( R ) ( S )

Chemical identity

Catalog name
Citicoline sodium
Common name
Citicoline sodium
Chemical name
sodium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
CAS
33818-15-4
SMILES
C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[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);/q;+1/p-1/t9-,11-,12-,13-;/m1./s1
InChIKey
YWAFNFGRBBBSPD-OCMLZEEQSA-M
Associated API
Citicoline Sodium | Choline; Citicoline Sodium Salt

Record ID: A1fdf06bb2a37

Computed properties

C14H25N4NaO11P2 Molecular formula
510.309 g/molMolecular weight
510.0893 DaMonoisotopic exact mass
218.55 ŲTopological polar surface area
-5.8585 Calculated LogP (Wildman–Crippen)
99.9344 cm³/molMolar refractivity (Wildman–Crippen)
13 countHydrogen-bond acceptors
3 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components. 2 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N Na O P 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight510.30986.12
Calculated LogP (Wildman–Crippen)-5.85850.96
Topological polar surface area218.5596.47
Hydrogen-bond acceptors1396.65
Hydrogen-bond donors381.39
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H25N4NaO11P2dimensionless
Molecular weight510.309g/mol
Monoisotopic exact mass510.0893Da
Topological polar surface area218.55Ų
Calculated LogP (Wildman–Crippen)-5.8585dimensionless
Molar refractivity (Wildman–Crippen)99.9344cm³/mol
Hydrogen-bond acceptors13count
Hydrogen-bond donors3count
Rotatable bonds (strict)10count
Heavy atoms32count
Heteroatoms18count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.7143fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters6count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area205.3392Ų
Valence electrons178count
Radical electrons0count
Bertz complexity926.678index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Citicoline sodium

PDE, HBEL and impurity assessment for Citicoline sodium

For a substance-specific assessment, request a PDE report for Citicoline sodium or explore HBEL derivation for Citicoline sodium. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Citicoline sodium and qualification of impurities related to Citicoline sodium.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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