Cas no 98138-76-2 (8H-Purin-8-one, 6-chloro-3,7-dihydro-2-(methylthio)-)
98138-76-2 structure
Product Name:8H-Purin-8-one, 6-chloro-3,7-dihydro-2-(methylthio)-
CAS No:98138-76-2
MF:C6H5ClN4OS
MW:216.648097753525
CID:750724
PubChem ID:5354971
Update Time:2025-04-19
8H-Purin-8-one, 6-chloro-3,7-dihydro-2-(methylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 8H-Purin-8-one, 6-chloro-3,7-dihydro-2-(methylthio)-
- 6-chloro-2-methylsulfanyl-7,9-dihydropurin-8-one
- NSC22730
- NSC-22730
- 98138-76-2
- 6-Chloro-2-(methylthio)-3H-purin-8(7H)-one
- DTXSID50417881
-
- Inchi： 1S/C6H5ClN4OS/c1-13-6-9-3(7)2-4(11-6)10-5(12)8-2/h1H3,(H2,8,9,10,11,12)
- InChI Key： RGITUXUFEAFXHJ-UHFFFAOYSA-N
- SMILES： ClC1C2=C(N=C(N=1)SC)NC(N2)=O
Computed Properties
- Exact Mass: 215.9872597g/mol
- Monoisotopic Mass: 215.9872597g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 229
- 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: 1
- Topological Polar Surface Area: 92.2?2
8H-Purin-8-one, 6-chloro-3,7-dihydro-2-(methylthio)- Related Literature
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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