Product Name

Pelitrexol Chemical Properties

Molecular structure of Pelitrexol (CAS NO.446022-33-9) is:

Product Name: Pelitrexol
CAS Registry Number: 446022-33-9
IUPAC Name: (2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
Molecular Weight: 463.5074 [g/mol]  
Molecular Formula: C20H25N5O6S  
XLogP3-AA: 0.7  
H-Bond Donor: 6  
H-Bond Acceptor: 9
Index of Refraction: 1.742 
Molar Refractivity: 113.94 cm3 
Molar Volume: 281.6 cm3 
Surface Tension: 73.3 dyne/cm 
Density: 1.64 g/cm3 
Classification Code: Antineoplastic [glycinamide ribonucleotide formyltransferase [GARFT] inhibitor] ; Antineoplastics ; Glycinamide ribonucleotide formyltransferase (GARFT) inhibitors
Canonical SMILES: CC1=C(SC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2CC3=C(NC2)NC(=NC3=O)N
Isomeric SMILES: CC1=C(SC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@H]2CC3=C(NC2)NC(=NC3=O)N
InChI: InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1 
InChIKey: QXOPTIPQEVJERB-JQWIXIFHSA-N

Pelitrexol Specification

 Pelitrexol , its cas register number is 446022-33-9. It also can be called (2S)-2-(((5-(2-((6S)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydropyrido(2,3-d)pyrimidin-6-yl)ethyl)-4-methylthiophen-2-yl)carbonyl)amino)pentanedioic acid ; L-Glutamic acid, N-((5-(2-((6S)-2-amino-1,4,5,6,7,8-hexahydro-4-oxopyrido(2,3-d)pyrimidin-6-yl)ethyl)-4-methyl-2-thienyl)carbonyl)- .

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