Basic information
- CAS
41600-14-0- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1- InChIKey
SBFRVUOTZGQNGW-UHFFFAOYSA-N- Molecular formula
- C30H36N10O11
- Average molar mass
- 712.7 g/mol
- Monoisotopic mass
- 712.256502
Names & identifiers
- Preferred name
- 2-[[4-Carboxy-4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
- IUPAC
- 2-[[4-carboxy-4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
- English name
- L-Glutamic acid, N-(N-(4-(((2,4-diamino-6-pteridinyl)methyl)methyl-
- Molecular formula
- C30H36N10O11
- Molecular weight
- 712.68
Names & synonyms
NSC-3410762-[[4-carboxy-4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acidDS-011321L-Glutamic acid, N-(N-(4-(((2,4-diamino-6-pteridinyl)methyl)methyl-)))L-Glutamic acid,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-.gamma.-glutamyl]-L-.gamma.-glutamyl]-Methotrexate TriglutamateMethotrexate Triglutamate TrifluoroacetateNSC341076NSC 341076Methotrexate Impurity 5Triglutamic acid methotrexateMTXPG3|||NSC-341076|||NSC 341076|||NSC341076
Show more names
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-γ-glutamyl-L-γ-glutamyl-(2S)-2-[(4S)-4-carboxy-4-[(4S)-4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanamido]butanamido]pentanedioic acid
Properties
Computed structural properties
- XLogP
- -3.4
- Topological polar surface area
- 343 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 19
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,270
Physicochemical properties
- Melting point
- 134 °C · >134°C (dec.)
- Density
- 1.54 · 1.540±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.39 · 3.39±0.10(Predicted)
- form
- Solid
- color
- Yellow to Dark Yellow
- Stability
- Hygroscopic
Chemistry & industry
Applications
UsesMethotrexate Triglutamate is a metabolite of Methotrexate (M260675); a folic acid antagonist, antineoplastic, and antirheumatic.
Suppliers15 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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