基本情報
- CAS
476482-42-5- 標準SMILES
Cc1nnc(SCCn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1- InChIKey
ADNDBOIZXPMPCP-UHFFFAOYSA-N- 分子式
- C17H22N8O3S2
- 平均分子量
- 450.5 g/mol
- 単同位体質量
- 450.12562894
名称と識別子
- 優先名称
- 1-(3-Methyl-7-{2-[(5-methyl-1,3,4-thiadiazol-2-YL)sulfanyl]ethyl}-2,6-DI oxo-2,3,6,7-tetrahydro-1H-purin-8-YL)-4-piperidinecarboxamide
- IUPAC
- 1-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
名称と別名
476482-42-51-(3-METHYL-7-(2-((5-METHYL-1,3,4-THIADIAZOL-2-YL)SULFANYL)ETHYL)-2,6-DI OXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)-4-PIPERIDINECARBOXAMIDE1-(3-Methyl-7-{2-[(5-methyl-1,3,4-thiadiazol-2-YL)sulfanyl]ethyl}-2,6-DI oxo-2,3,6,7-tetrahydro-1H-purin-8-YL)-4-piperidinecarboxamideRefChem:424023648-482-71-(3-methyl-7-(2-((5-methyl-1,3,4-thiadiazol-2-yl)thio)ethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidine-4-carboxamide1-(3-methyl-7-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidine-4-carboxamideCCG-22376STL038564AKOS001368033AKOS005692156UPCMLD0ENAT5831700:001
名称をさらに表示
1-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxopurin-8-yl]piperidine-4-carboxamideST51072136AB00685903-01F1342-0098Z2389206641-(6-hydroxy-3-methyl-7-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-oxo-3,7-dihydro-2H-purin-8-yl)piperidine-4-carboxamide1-{3-methyl-7-[2-(5-methyl(1,3,4-thiadiazol-2-ylthio))ethyl]-2,6-dioxo-1,3,7-t rihydropurin-8-yl}piperidine-4-carboxamide
物性
構造計算による物性
- XLogP
- 0.5
- 極性表面積
- 193 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 6
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 692
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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