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化工社化工社 化学情報印刷レポート · 研究参考用
HCID 3125821作成日：2026年11月3日

3-methyl-7-(2-methylprop-2-en-1-yl)-8-(propylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

3-methyl-7-(2-methylprop-2-enyl)-8-propylsulfanylpurine-2,6-dione · 3-METHYL-7-(2-METHYL-ALLYL)-8-PROPYLSULFANYL-3,7-DIHYDRO-PURINE-2,6-DIONE · 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(2-methyl-2-propen-1-yl)-8-(propylthio)-

https://huagongshe.com/ja/chemical/3125821

3-methyl-7-(2-methylprop-2-en-1-yl)-8-(propylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione の分子構造式

識別子と物理属性

CAS No.332098-51-8
分子式C13H18N4O2S
平均分子量294.38 g/mol
単同位体質量294.115047 g/mol
SMILESC=C(C)Cn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKeyVFMSFJROPHXPJG-UHFFFAOYSA-N
PubChem CID3125821
EC No.166-173-0

化学・物理的性質

XLogP2.5
極性表面積92.5
水素結合供与体数1
水素結合受容体数4
回転可能結合数5
重原子数20
形式電荷0
複雑度429

安全性と法規制

GHS 分類WarningH315 (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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)