基本情報
- CAS
8004-31-7- 標準SMILES
C[C@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H](O)c1ccccc1.Cl.Cl.Cn1c(=O)c2c(ncn2CCNCC(O)c2ccc(O)c(O)c2)n(C)c1=O- InChIKey
RUUVZJIVMZGFMN-UZYDFEEFSA-N- 分子式
- C35H46Cl2N10O8
- 平均分子量
- 805.7 g/mol
- 単同位体質量
- 804.2877139
名称と識別子
- 優先名称
- Acrinor
- IUPAC
- 7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
- 英語名
- H 835
- 分子式
- C35H46Cl2N10O8
- 分子量
- 805.72
名称と別名
Acrinor8004-31-7RefChem:10760757-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione;dihydrochlorideDecrinorCafedrine-theodrenalineorb1702621DTXSID401000930AKOS040746503HY-157655H 8351H-Purine-2,6-dione, 3,7-dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-, monohydrochloride, mixt. with 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride
名称をさらに表示
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride, mixt. with 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride7-(2-{[2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--7-(2-{[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1/2)7-(2-{[2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--7-{2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1/2)
物性
構造計算による物性
- 極性表面積
- 222 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 12
- 回転可能結合数
- 12
- 重原子数
- 55
- 形式電荷
- 0
- 複雑度
- 1,090
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