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Pharmaceutical impurity

Folic Acid Related Compound A

Folic Acid Related Compound A is listed in the pharmaceutical impurity collection under CAS 1492-18-8. Its represented structure has formula C20H21CaN7O7 and a calculated molecular weight of 511.51 g/mol.

2D chemical structure

H N N O - H N H N H N O H N O O - O O H N O C a 2 + ( S )

Chemical identity

Catalog name
Folic Acid Related Compound A
Common name
Folic Acid Related Compound A
Chemical name
Not available
CAS
1492-18-8
SMILES
N=c1nc([O-])c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O.[Ca+2]
InChI
InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1
InChIKey
KVUAALJSMIVURS-ZEDZUCNESA-L
Associated API
folic acid | Folic Acid

Record ID: Abf509828e4f9

Computed properties

C20H21CaN7O7 Molecular formula
511.508 g/molMolecular weight
511.1128 DaMonoisotopic exact mass
226.49 ŲTopological polar surface area
-2.8359 Calculated LogP (Wildman–Crippen)
118.5258 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
6 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. 1 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Ca H N O 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 weight511.50886.19
Calculated LogP (Wildman–Crippen)-2.83592.85
Topological polar surface area226.4997.00
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors696.36
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H21CaN7O7dimensionless
Molecular weight511.508g/mol
Monoisotopic exact mass511.1128Da
Topological polar surface area226.49Ų
Calculated LogP (Wildman–Crippen)-2.8359dimensionless
Molar refractivity (Wildman–Crippen)118.5258cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors6count
Rotatable bonds (strict)10count
Heavy atoms35count
Heteroatoms15count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area227.8107Ų
Valence electrons180count
Radical electrons0count
Bertz complexity1,155.501index
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 Folic Acid Related Compound A

Qualification and safety assessment of Folic Acid Related Compound A

Explore toxicological qualification of Folic Acid Related Compound A and ICH M7 mutagenic impurity assessment of Folic Acid Related Compound A for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Folic Acid Related Compound A and acceptable intake and limit justification for Folic Acid Related Compound A. 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.

Discuss an assessment for Folic Acid Related Compound A

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