基本情報
- CAS
155272-11-0- 標準SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)O)cc3)n2C)n(CC)c1=O- InChIKey
PZBWAXQUXKXWMA-DHZHZOJOSA-N- 分子式
- C20H22N4O5
- 平均分子量
- 398.4 g/mol
- 単同位体質量
- 398.15901982
名称と識別子
- 優先名称
- Acetic acid, (4-(2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl)phenoxy)-, (E)-
- IUPAC
- 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
名称と別名
155272-11-0Acetic acid, (4-(2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl)phenoxy)-, (E)-RefChem:1075603(E)-8-(4-Carboxymethoxystyryl)-1,3-diethyl-7-methylxanthine2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acidSCHEMBL7314850PZBWAXQUXKXWMA-DHZHZOJOSA-N(E)-2-(4-(2-(1,3-Diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)vinyl)phenoxy)acetic acid2-{4-[(1E)-2-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethenyl]phenoxy}acetic acidAKOS0305747972-{4-[(E)-2-(1,3-DIETHYL-7-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)-1-ETHENYL]PHENOXY}ACETIC ACID
データベース識別子
- CAS
155272-11-0- PubChem CID
- 6448955
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 105 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 6
- 回転可能結合数
- 7
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 661
関連反応
3 件
化合物ノート
読み込み中…