chempirical

Raltitrexed

C21H22N4O6SCAS 112887-68-0458.49 g/mol

Open in Covalent MOL file
NOHNONHOHOOOHSN
AmideCarboxylic acidPhenolTertiary amine

Properties

Molecular formula
C21H22N4O6S
Molar mass
458.49 g/mol
Exact mass
458.1260 Da
Melting point
180–184 °C
logP
2.39Crippen estimate
Polar surface area
152.9 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
9
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
112887-68-0
SMILES
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey
IVTVGDXNLFLDRM-HNNXBMFYSA-N
InChI
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/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-[[5-[[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-
  • L-Glutamic acid, N-[[5-[[(1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-
  • N-[[5-[[(3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-L-glutamic acid
  • ICI-D 1694
  • D 1694
  • ZD 1694
  • Tomudex
  • TDX

Work with Raltitrexed

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

Pemetrexed137281-23-340 % similar N-(4-Aminobenzoyl)-L-glutamic acid4271-30-139 % similar 5-Methyltetrahydrofolic acid134-35-039 % similar Levomefolic acid31690-09-239 % similar Methotrexate59-05-238 % similar N-(4-Nitrobenzoyl)-L-glutamic acid6758-40-337 % similar Tetrahydrofolic acid135-16-036 % similar Dihydrofolic acid4033-27-636 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook