Cas no 91725-06-3 (1,2,3,9-tetrahydro-3,8-dimethyl-2-thioxo-6H-Purin-6-one)
91725-06-3 structure
Product Name:1,2,3,9-tetrahydro-3,8-dimethyl-2-thioxo-6H-Purin-6-one
CAS No:91725-06-3
MF:C7H8N4OS
MW:196.229619026184
CID:786683
PubChem ID:4056839
Update Time:2025-04-19
1,2,3,9-tetrahydro-3,8-dimethyl-2-thioxo-6H-Purin-6-one Chemical and Physical Properties
Names and Identifiers
-
- 1,2,3,9-tetrahydro-3,8-dimethyl-2-thioxo-6H-Purin-6-one
- 3,8-dimethyl-2-sulfanylidene-7H-purin-6-one
- 6H-Purin-6-one, 1,2,3,7-tetrahydro-3,8-dimethyl-2-thioxo-
- AKOS024340862
- 91725-06-3
- DTXSID00398838
- 3,8-Dimethyl-2-thioxo-2,3-dihydro-1H-purin-6(7H)-one
- SCHEMBL5406879
-
- Inchi： 1S/C7H8N4OS/c1-3-8-4-5(9-3)11(2)7(13)10-6(4)12/h1-2H3,(H,8,9)(H,10,12,13)
- InChI Key： HYHCULJBONWPBX-UHFFFAOYSA-N
- SMILES： S=C1NC(C2=C(N=C(C)N2)N1C)=O
Computed Properties
- Exact Mass: 196.04188206g/mol
- Monoisotopic Mass: 196.04188206g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 269
- 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: 0.4
- Topological Polar Surface Area: 93.1?2
1,2,3,9-tetrahydro-3,8-dimethyl-2-thioxo-6H-Purin-6-one Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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