ペメトレキセドメチルエステル

1,5-Dimethyl N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate

HCID 136120839

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 155405-81-5
標準SMILES: COC(=O)CC[C@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)OC
InChIKey: WWYZIXUUERDREV-HNNXBMFYSA-N
分子式: C22H25N5O6
平均分子量: 455.5 g/mol

名称と識別子

優先名称: 1,5-Dimethyl N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate
IUPAC: dimethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
現地名: ペメトレキセドメチルエステル
英語名: N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid 1,5-dimethyl ester
分子式: C22H25N5O6
分子量: 455.46

名称と別名

155405-81-51,5-Dimethyl N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamate1,5-Dimethyl N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamateRefChem:221309Pemetrexed Methyl EsterPemetrexed Dimethyl Ester1,5-DIMETHYL (2S)-2-{[4-(2-{2-AMINO-4-OXO-1H,7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}ETHYL)PHENYL]FORMAMIDO}PENTANEDIOATEN-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid dimethyl esterN-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid 1,5-Dimethyl EsterDimethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioatedimethyl (4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate1,5-DIMETHYL (2S)-2-[[4-(2-[2-AMINO-4-OXO-1H,7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL]ETHYL)PHENYL]FORMAMIDO]PENTANEDIOATE

名称をさらに表示

ペメトレキセドメチルエステルPemetrexed Impurity 21(Pemetrexed Dimethyl Ester)(E)-4-(4-((2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)imino)butyl)benzoic acid4-[2-(2-Amino-4-oxo-4,7-Dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic acid diethyl ester sulfonateimethyl(2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioatedimethyl (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, 1,5-dimethyl ester; L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, dimethyl ester (9CI); 1H-Pyrrolo[2,3-d]pyrimidine, L-glutamic acid deriv.Pemetrexed Impurity 127M95QXL9U8JPemetrexed Dimethyl Ester, S-SCHEMBL1236538SCHEMBL8855178SCHEMBL14329882TQP1621

データベース識別子

CAS: 155405-81-5
PubChem CID: 136120839
UNII: M95QXL9U8J
Nikkaji: J527.332C

物性

構造計算による物性

XLogP: 0.9
極性表面積: 165 Å²
水素結合供与体数: 4
水素結合受容体数: 7
回転可能結合数: 11
重原子数: 33
形式電荷: 0
複雑度: 779

物理化学的性質

融点: 85 °C · >85°C (Subl.)
比重(密度): 1.43 · 1.43±0.1 g/cm3(Predicted)
貯蔵温度: Refrigerator
溶解性: ジメチルホルムアミド、DMSO、メタノール
酸解離定数(Pka): 13.01 · 13.01±0.46(Predicted)
外見: 個体
色: 緑
主な用途: 医薬品低分子化合物

化学的性質

化学的特性Brown Solid

安全と法規制

安全データ

wgk: WGK 3
Hazard Classifications: Muta. 2Repr. 1ASkin Irrit. 2STOT RE 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects