Methotrexate

CAS Registry Number®

59-05-2
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CAS Name

Methotrexate

Molecular Formula

C20H22N8O5

Molecular Mass

454.44

Cite this Page

Methotrexate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=59-05-2 (retrieved 2024-05-25) (CAS RN: 59-05-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

InChIKey

InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N

SMILES

NC=1C2=C(N=CC(CN(C)C3=CC=C(C(N[C@@H](CCC(O)=O)C(O)=O)=O)C=C3)=N2)N=C(N)N1

Canonical SMILES

O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC=2N=C3C(=NC2)N=C(N=C3N)N)C(=O)O

Other Names for this Substance

  • L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
  • Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-(+)-
  • N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid
  • CL 14377
  • Amethopterin

Deleted or Replaced CAS Registry Numbers

1082707-84-3

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