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Pharmaceutical impurity

Methotrexate Triglutamate Trifluoroacetate

Methotrexate Triglutamate Trifluoroacetate is listed in the pharmaceutical impurity collection under CAS 41600-14-0. Its represented structure has formula C30H36N10O11 and a calculated molecular weight of 712.68 g/mol.

2D chemical structure

N N N N H 2 N H 2 N N O N H O N H O N H O H O O H O O H O O H O ( S ) ( S ) ( S )

Chemical identity

Catalog name
Methotrexate Triglutamate Trifluoroacetate
Common name
Methotrexate Triglutamate Trifluoroacetate
Chemical name
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CAS
41600-14-0
SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChI
InChI=1S/C30H36N10O11/c1-40(13-15-12-33-25-23(34-15)24(31)38-30(32)39-25)16-4-2-14(3-5-16)26(45)37-19(29(50)51)7-10-21(42)35-17(27(46)47)6-9-20(41)36-18(28(48)49)8-11-22(43)44/h2-5,12,17-19H,6-11,13H2,1H3,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H4,31,32,33,38,39)/t17-,18-,19-/m0/s1
InChIKey
SBFRVUOTZGQNGW-FHWLQOOXSA-N

Record ID: A76650f5c0193

Computed properties

C30H36N10O11 Molecular formula
712.677 g/molMolecular weight
712.2565 DaMonoisotopic exact mass
343.34 ŲTopological polar surface area
-1.0324 Calculated LogP (Wildman–Crippen)
175.8626 cm³/molMolar refractivity (Wildman–Crippen)
14 countHydrogen-bond acceptors
9 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 6 12 18 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 24 32 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 weight712.67795.23
Calculated LogP (Wildman–Crippen)-1.03247.43
Topological polar surface area343.3498.97
Hydrogen-bond acceptors1497.42
Hydrogen-bond donors998.56
Rotatable bonds (strict)1998.43

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC30H36N10O11dimensionless
Molecular weight712.677g/mol
Monoisotopic exact mass712.2565Da
Topological polar surface area343.34Ų
Calculated LogP (Wildman–Crippen)-1.0324dimensionless
Molar refractivity (Wildman–Crippen)175.8626cm³/mol
Hydrogen-bond acceptors14count
Hydrogen-bond donors9count
Rotatable bonds (strict)19count
Heavy atoms51count
Heteroatoms21count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area288.0145Ų
Valence electrons272count
Radical electrons0count
Bertz complexity1,805.3297index
Balaban J1.5165index

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 Methotrexate Triglutamate Trifluoroacetate

Qualification and safety assessment of Methotrexate Triglutamate Trifluoroacetate

Explore toxicological qualification of Methotrexate Triglutamate Trifluoroacetate and ICH M7 mutagenic impurity assessment of Methotrexate Triglutamate Trifluoroacetate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Methotrexate Triglutamate Trifluoroacetate and acceptable intake and limit justification for Methotrexate Triglutamate Trifluoroacetate. The relevant approach depends on the available evidence, exposure and duration of use.

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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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