pentyl ({7-[3-(4-bromophenoxy)-2-hydroxypropyl]-6-hydroxy-3-methyl-2-oxo-3,7-dihydro-2H-purin-8-yl}sulfanyl)acetate
基本情報
- CAS
331726-27-3- 標準SMILES
CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Br)cc1- InChIKey
IACCSAQYQZKVEH-UHFFFAOYSA-N- 分子式
- C22H27BrN4O6S
- 平均分子量
- 555.4 g/mol
- 単同位体質量
- 554.08347
名称と識別子
- 優先名称
- pentyl ({7-[3-(4-bromophenoxy)-2-hydroxypropyl]-6-hydroxy-3-methyl-2-oxo-3,7-dihydro-2H-purin-8-yl}sulfanyl)acetate
- IUPAC
- pentyl 2-[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
- 英語名
- pentyl ({7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetate
- 分子式
- C22H27BrN4O6S
- 分子量
- 555.44
名称と別名
pentyl 2-((7-(3-(4-bromophenoxy)-2-hydroxypropyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetateMFCD01079320STK089929STL044678AKOS000578428AKOS005698140AKOS022082417ZINC000005295294ST50232390CCCCCOC(=O)CSc1nc2c(n1CC(COc1ccc(cc1)Br)O)c(=O)(nH)c(=O)n2CCCCCCOC(=O)CSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Br)O)C(=O)NC(=O)N2CPENTYL2(7(3(4BROMOPHENOXY)2HYDROXYPROPYL)3METHYL26DIOXOPURIN8YL)SULFANYLACETATE
名称をさらに表示
pentyl ({7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetateAcetic acid, 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-8-yl]thio]-, pentyl ester
pentyl ({7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}thio)acetatepentyl ({7-[3-(4-bromophenoxy)-2-hydroxypropyl]-6-hydroxy-3-methyl-2-oxo-3,7-dihydro-2H-purin-8-yl}sulfanyl)acetatepentyl 2-{7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-1,3,7-trih ydropurin-8-ylthio}acetatepentyl((7(3(4bromophenoxy)2hydroxypropyl)3methyl26dioxo2367tetrahydro1Hpurin8yl)sulfanyl)acetatePENTYL((7(3(4BROMOPHENOXY)2HYDROXYPROPYL)6HYDROXY3METHYL2OXO37DIHYDRO2HPURIN8YL)SULFANYL)ACETATEpentyl2((7(3(4bromophenoxy)2hydroxypropyl)3methyl26dioxo2367tetrahydro1Hpurin8yl)thio)acetatePENTYL2(7(3(4BROMOPHENOXY)2HYDROXYPROPYL)3METHYL26DIOXO137TRIHYDROPURIN8YLTHIO)ACETATE
データベース識別子
- CAS
331726-27-3- PubChem CID
- 3109668
- EC Number
- 152-059-8
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 148 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 8
- 回転可能結合数
- 13
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 711
物理化学的性質
- 比重(密度)
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 9.31 · 9.31±0.70(Predicted)
関連反応
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