chempirical

Sodium methotrexate

C20H20N8Na2O5CAS 7413-34-5498.41 g/mol

Open in Covalent MOL file
NNNNHNHNH2NOHNO−OO−ONa+Na+
AmideCarboxylic acidPrimary amineTertiary amine

Properties

Molecular formula
C20H20N8Na2O5
Molar mass
498.41 g/mol
Exact mass
498.1352 Da
logP
-0.66Crippen estimate
Polar surface area
211.3 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
9
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
7413-34-5
SMILES
CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cc1.[Na+].[Na+]
InChIKey
HQRCOVOSZPGUCA-GXKRWWSZSA-N
InChI
InChI=1S/C20H22N8O5.2Na/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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, sodium salt (1:2)
  • Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, disodium salt, L-(+)-
  • L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, disodium salt
  • Amethopterin sodium
  • Methotrexate disodium salt
  • Metotrexato lederle
  • Methotrexate lederle
  • Metoart

Work with Sodium methotrexate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methotrexate59-05-270 % similar Aminopterin54-62-651 % similar Tifolar150399-23-848 % similar Pralatrexate146464-95-147 % similar Calcium folinate1492-18-842 % similar Calcium levofolinate80433-71-242 % similar 2,4-Diamino-6-hydroxymethylpteridine945-24-437 % similar Folic acid59-30-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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