1-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate
基本情報
- CAS
56021-89-7- 標準SMILES
Cc1ccnc(C)c1C(=O)OC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
DEAMEAMTJAWKPP-UHFFFAOYSA-N- 分子式
- C18H21N5O4
- 平均分子量
- 371.4 g/mol
- 単同位体質量
- 371.15935417
名称と識別子
- 優先名称
- 1-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate
- IUPAC
- 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate
名称と別名
56021-89-7DTXSID609714091-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylateRefChem:1053703DTXCID4013989238-(alpha-(2,4-Dimethyl-nicotinoyloxy)-aethyl)-coffein [German]3-Pyridinecarboxylic acid, 2,4-dimethyl-, 1-(2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)ethyl ester8-(alpha-(2,4-Dimethyl-nicotinoyloxy)-aethyl)-coffeinSCHEMBL11823729DEAMEAMTJAWKPP-UHFFFAOYSA-N8-[alpha-(2,4-dimethylnicotinoyloxy)-ethyl]-caffeine
データベース識別子
- CAS
56021-89-7- PubChem CID
- 3043686
- DTXSID
DTXSID60971409
物性
構造計算による物性
- XLogP
- 1
- 極性表面積
- 97.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 629
関連反応
2 件
化合物ノート
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