Pelitrexol
(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
Molecular Identity
Pelitrexol
(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID: 135431074
2D Structure
Properties
C20H25N5O6S
Molecular Formula
463.50
Molecular Weight
g/mol
463.1526
Exact Mass
Da
0.7
XLogP
Drug-like (Lipinski: < 5)
211
TPSA
May have limited oral absorption
6
H-Bond Donors
9
H-Bond Acceptors
859
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(SC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2CC3=C(NC2)N=C(NC3=O)NIsomeric SMILES
SMILES: CC1=C(SC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@H]2CC3=C(NC2)N=C(NC3=O)NSynonyms(20)
Pelitrexol446022-33-9AG-2037AG2037DHT6E8M4KPDTXSID50196245(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 acidpelitrexolum(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 acidRefChem:928715DTXCID60118736(2S)-2-((5-(2-((6S)-2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido(2,3-d)pyrimidin-6-yl)ethyl)-4-methylthiophen-2-yl)formamido)pentanedioic acidAG 2037(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acidPelitrexol [USAN]
Data from PubChem (NCBI)
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