Cas no 1784-68-5 (1,3-dimethyl-2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one)
1784-68-5 structure
Product Name:1,3-dimethyl-2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one
CAS No:1784-68-5
MF:C7H8N4OS2
MW:228.294617652893
CID:906636
PubChem ID:3034522
Update Time:2025-04-19
1,3-dimethyl-2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one Chemical and Physical Properties
Names and Identifiers
-
- 1,3-dimethyl-2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one
- 1,2,3,7,8,9-Hexahydro-1,3-dimethyl-2,8-dithioxo-6H-purin-6-one
- 1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one
- 1,3-dimethyl-2,8-dithioxo-1,2,3,7,8,9-hexahydro-purin-6-one
- 2-Thio-8-mercaptotheophylline
- 8-mercapto-2-thiotheophylline
- 8-Mercapto-thiotheophyllin
- AC1MHXOD
- CTK4D6793
- NCIOpen2_005944
- NSC95852
- Theophylline, 8-mercapto-2-thio-
- NSC-95852
- NSC 95852
- 6H-Purin-6-one, 1,2,3,7,8,9-hexahydro-1,3-dimethyl-2,8-dithioxo-
- 6H-Purin-6-one,2,3,7,8,9-hexahydro-1,3-dimethyl-2,8-dithioxo-
- 1784-68-5
- DTXSID60170470
-
- Inchi： 1S/C7H8N4OS2/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
- InChI Key： ICPOMCAMXKYSKE-UHFFFAOYSA-N
- SMILES： S=C1N(C)C(C2=C(NC(N2)=S)N1C)=O
Computed Properties
- Exact Mass: 228.01414
- Monoisotopic Mass: 228.014
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 389
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.7
- Topological Polar Surface Area: 112?2
Experimental Properties
- Density: 1.67
- Boiling Point: 306.7°C at 760 mmHg
- Flash Point: 139.3°C
- Refractive Index: 1.816
- PSA: 47.61
- LogP: 0.99220
1,3-dimethyl-2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
-
Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
3. An integrated chip for immunofluorescence and its application to analyze lysosomal storage disordersJie Shen,Ying Zhou,Tu Lu,Junya Peng,Zhixiang Lin,Yuhong Pang,Li Yu Lab Chip, 2012,12, 317-324
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
-
Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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