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Pemetrexed

C20H21N5O6CAS 137281-23-3427.42 g/mol

Open in Covalent MOL file
HNNOHOHNOOHOOHHNHN
AmideCarboxylic acidPhenol

Properties

Molecular formula
C20H21N5O6
Molar mass
427.42 g/mol
Exact mass
427.1492 Da
logP
0.91Crippen estimate
Polar surface area
192.3 Ų
H-bond donors / acceptors
7 / 6
Rotatable bonds
9
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
137281-23-3
SMILES
N=c1nc(O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1
InChIKey
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
InChI
InChI=1S/C20H21N5O6/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

7 names
  • L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-
  • L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-
  • 1H-Pyrrolo[2,3-d]pyrimidine, L-glutamic acid deriv.
  • N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid
  • NSC 698037
  • N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid
  • (S)-2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid

Work with Pemetrexed

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

Tifolar150399-23-867 % similar 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoic acid137281-39-160 % similar Tetrahydrofolic acid135-16-057 % similar Dihydrofolic acid4033-27-657 % similar Folic acid59-30-357 % similar Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoate155405-80-455 % similar 5-Methyltetrahydrofolic acid134-35-054 % similar Levomefolic acid31690-09-254 % similar

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

Elsewhere

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