chempirical

Tifolar

C20H19N5Na2O6CAS 150399-23-8471.38 g/mol

Open in Covalent MOL file
HNNOHOHNO−OO−OHNHNNa+Na+
AmideCarboxylic acidPhenol

Properties

Molecular formula
C20H19N5Na2O6
Molar mass
471.38 g/mol
Exact mass
471.1131 Da
logP
0.15Crippen estimate
Polar surface area
192.3 Ų
H-bond donors / acceptors
7 / 6
Rotatable bonds
9
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
150399-23-8
SMILES
N=c1nc(O)c2c(CCc3ccc(C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cc3)c[nH]c2[nH]1.[Na+].[Na+]
InChIKey
PSXPIRGEVYHPKP-GXKRWWSZSA-N
InChI
InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/t13-;;/m0../s1

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Names and synonyms

9 names
  • L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoyl]-, sodium salt (1:2)
  • L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, disodium salt
  • 1H-Pyrrolo[2,3-d]pyrimidine, L-glutamic acid deriv.
  • Pemetrexed disodium
  • Rolazar
  • LY 231514
  • Alimta
  • LY 231514 disodium
  • Pemetrexed sodium

Work with Tifolar

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

Pemetrexed137281-23-367 % similar 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoic acid137281-39-155 % similar Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoate155405-80-452 % similar Calcium folinate1492-18-850 % similar Calcium levofolinate80433-71-250 % similar Sodium methotrexate7413-34-548 % similar Folic acid59-30-339 % similar Dihydrofolic acid4033-27-638 % similar

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

Elsewhere

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