Methotrexate 5-aminoallyl-2'-deoxyuridine 5'-monophosphate
[CAS# 106449-21-2]

Identification

• Name: Methotrexate 5-aminoallyl-2'-deoxyuridine 5'-monophosphate
• Synonyms: (2S)-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-[[(E)-3-[1-[(4S,5R)-4-Hydroxy-5-(Phosphonooxymethyl)Tetrahydrofuran-2-Yl]-2,4-Dioxo-Pyrimidin-5-Yl]Prop-2-Enyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-5-[[(E)-3-[1-[(4S,5R)-4-Hydroxy-5-(Phosphonooxymethyl)-2-Tetrahydrofuranyl]-2,4-Dioxo-5-Pyrimidinyl]Prop-2-Enyl]Amino]-5-Oxopentanoic Acid; (2S)-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-[[(E)-3-[1-[(4S,5R)-4-Hydroxy-5-(Phosphonooxymethyl)Tetrahydrofuran-2-Yl]-2,4-Diketo-Pyrimidin-5-Yl]Prop-2-Enyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₃₂H₃₈N₁₁O₁₂P
• Molecular Weight: 799.69
• CAS Registry Number: 106449-21-2
• SMILES: N2(C1O[C@@H]([C@@H](O)C1)CO[P](=O)(O)O)C(=O)NC(=O)C(=C2)\C=C\CNC(=O)CC[C@H](NC(=O)C5=CC=C(N(CC4=NC3=C(N=C(N=C3N=C4)N)N)C)C=C5)C(=O)O
• InChI: 1S/C32H38N11O12P/c1-42(14-18-12-36-27-25(37-18)26(33)39-31(34)40-27)19-6-4-16(5-7-19)28(46)38-20(30(48)49)8-9-23(45)35-10-2-3-17-13-43(32(50)41-29(17)47)24-11-21(44)22(55-24)15-54-56(51,52)53/h2-7,12-13,20-22,24,44H,8-11,14-15H2,1H3,(H,35,45)(H,38,46)(H,48,49)(H,41,47,50)(H2,51,52,53)(H4,33,34,36,39,40)/b3-2+/t20-,21-,22+,24?/m0/s1
• InChIKey: JUEDZCNWTACZMW-XWOUTAHESA-N

Properties

• Density: 1.635g/cm³ (Cal.)