N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-L-glutamic acid

Base Information

• Chemical Name: N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-L-glutamic acid
• CAS No.: 52980-66-2
• Molecular Formula: C20H22N8O5
• Molecular Weight: 454.44
• DSSTox Substance ID: DTXSID00967447
• Nikkaji Number: J75.637G
• Wikidata: Q76150615
• Mol file: 52980-66-2.mol

Synonyms:7-Methotrexate;52980-66-2;7-Mtx;BRN 4052915;N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-L-glutamic acid;N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-DL-glutamic acid;N-(p-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-DL-glutamic acid;Glutamic acid, N-(p-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-, DL-;Glutamic acid, N-(p-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-, L-;N-(4-(((2,4-Diamino-7-pteridyl)methyl)-N(sup 10)-methylamino)benzoyl)glutamic acid;(4-(((2,4-diaminopteridin-7-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid;DL-Glutamic acid, N-(4-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-;L-Glutamic acid, N-(4-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-;65118-42-5;(2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;DTXSID00967447;AKOS040750000;LS-71813;LS-71814;N-(4-{[(4-Amino-2-imino-2,3-dihydropteridin-7-yl)methyl](methyl)amino}benzoyl)glutamic acid

Chemical Property of N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-L-glutamic acid

Chemical Property:

• Density: 1.536g/cm³
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 454.17131583
• Heavy Atom Count: 33
• Complexity: 704

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN(CC1=CN=C2C(=NC(=NC2=N1)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
• Isomeric SMILES: CN(CC1=CN=C2C(=NC(=NC2=N1)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O