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Pharmaceutical impurity

Riboflavin Sodium Phosphate EP Impurity C

Riboflavin Sodium Phosphate EP Impurity C is listed in the pharmaceutical impurity collection under CAS 86108-25-0. Its represented structure has formula C17H22N4O12P2 and a calculated molecular weight of 536.33 g/mol.

2D chemical structure

N O N H O N N O H O H O P O O H H O O P O H O H O ( S ) ( S ) ( R )

Chemical identity

Catalog name
Riboflavin Sodium Phosphate EP Impurity C
Common name
Riboflavin Sodium Phosphate EP Impurity C
Chemical name
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate
CAS
86108-25-0
SMILES
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)OP(=O)(O)O)c2cc1C
InChI
InChI=1S/C17H22N4O12P2/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12(33-35(29,30)31)6-32-34(26,27)28/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,20,24,25)(H2,26,27,28)(H2,29,30,31)/t11-,12+,14-/m0/s1
InChIKey
NROVZJTZFFUDOZ-SCRDCRAPSA-N
Associated API
Riboflavin Sodium Phosphate

Record ID: A42137f015e3b

Computed properties

C17H22N4O12P2 Molecular formula
536.327 g/molMolecular weight
536.0709 DaMonoisotopic exact mass
254.62 ŲTopological polar surface area
-1.4896 Calculated LogP (Wildman–Crippen)
117.4415 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
7 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O P 0 5 10 15 20 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 weight536.32788.23
Calculated LogP (Wildman–Crippen)-1.48965.54
Topological polar surface area254.6297.79
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors797.50
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H22N4O12P2dimensionless
Molecular weight536.327g/mol
Monoisotopic exact mass536.0709Da
Topological polar surface area254.62Ų
Calculated LogP (Wildman–Crippen)-1.4896dimensionless
Molar refractivity (Wildman–Crippen)117.4415cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors7count
Rotatable bonds (strict)9count
Heavy atoms35count
Heteroatoms18count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4118fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area195.2071Ų
Valence electrons192count
Radical electrons0count
Bertz complexity1,426.9074index
Balaban J2.0871index

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 Riboflavin Sodium Phosphate EP Impurity C

Qualification and safety assessment of Riboflavin Sodium Phosphate EP Impurity C

Explore toxicological qualification of Riboflavin Sodium Phosphate EP Impurity C and ICH M7 mutagenic impurity assessment of Riboflavin Sodium Phosphate EP Impurity C for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Riboflavin Sodium Phosphate EP Impurity C and acceptable intake and limit justification for Riboflavin Sodium Phosphate EP Impurity C. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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