chempirical

Pralatrexate

C23H23N7O5CAS 146464-95-1477.48 g/mol

Open in Covalent MOL file
NNNHNHH2NNONHOOHOHO
AlkyneAmideCarboxylic acidPrimary amine

Properties

Molecular formula
C23H23N7O5
Molar mass
477.48 g/mol
Exact mass
477.1761 Da
logP
0.81Crippen estimate
Polar surface area
208.0 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
10
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
146464-95-1
SMILES
C#CCC(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey
OGSBUKJUDHAQEA-WMCAAGNKSA-N
InChI
InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-
  • PDX
  • Folotyn
  • NSC 754230
  • L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butynyl]benzoyl]-
  • N-[4-[1-[(2,4-Diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-L-glutamic acid
  • 10-Propargyl-10-deazaaminopterin

Work with Pralatrexate

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

Aminopterin54-62-672 % similar Methotrexate59-05-269 % similar Folic acid59-30-353 % similar Sodium methotrexate7413-34-547 % similar Dihydrofolic acid4033-27-645 % similar N-(4-Aminobenzoyl)-L-glutamic acid4271-30-145 % similar Pemetrexed137281-23-344 % similar Tetrahydrofolic acid135-16-044 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook