Products 80801-53-2

CAS 80801-53-2 is the registry number for Methotrexate Hexaglutamate. Offered by: Chemat Brand. Available pack sizes: on request.

Methotrexate Hexaglutamate
Chemat Brand
  • size: on request
  • Variants: 1
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Structural formula: {0} (CAS {1})

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid (CAS 80801-53-2) is a chemical compound with the molecular formula C45H57N13O20 and a molecular weight of 1100.0 g/mol. IUPAC name: (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid. InChIKey: IXMKBDBGCUTEFW-QUQVWLGBSA-N.

Identity
Molecular formulaC45H57N13O20
Molecular weight1100.0 g/mol
IUPAC name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
InChIKeyIXMKBDBGCUTEFW-QUQVWLGBSA-N
SMILESCN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=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)C(=O)O)C(=O)O)C(=O)O

Computed by PubChem (NCBI)

Synonyms: Methotrexate Hexaglutamate