Cas no 5730-09-6 (1,2,3,7-tetrahydro-7-methyl-2-thioxo-6H-Purin-6-one)
5730-09-6 structure
Product Name:1,2,3,7-tetrahydro-7-methyl-2-thioxo-6H-Purin-6-one
CAS No:5730-09-6
MF:C6H6N4OS
MW:182.203038692474
CID:946805
PubChem ID:3031262
Update Time:2025-04-19
1,2,3,7-tetrahydro-7-methyl-2-thioxo-6H-Purin-6-one Chemical and Physical Properties
Names and Identifiers
-
- 1,2,3,7-tetrahydro-7-methyl-2-thioxo-6H-Purin-6-one
- NIOSH/UP0783600
- UNII-WU4RN0OO3N
- NSC-7862
- NSC 7862
- 7-Methyl-2-thiohypoxanthine
- UP07836000
- DTXSID90205921
- 5730-09-6
- Hypoxanthine, 2-mercapto-7-methyl-
- Heteroxanthine, 2-thio-
- 7-methyl-2-sulfanylidene-3H-purin-6-one
- 2-Thio-heteroxanthine
- 6H-Purin-6-one, 1,2,3,7-tetrahydro-7-methyl-2-thioxo-
- 7H-Purine-2(3H)-thione, 6-hydroxy-7-methyl-
- NSC7862
- 6H-Purin-6-one,2,3,7-tetrahydro-7-methyl-2-thioxo-
- 6-Hydroxy-7-methyl-7H-purine-2(3H)-thione
- WU4RN0OO3N
- 2-Thio-7-methylhypoxanthine
-
- Inchi： 1S/C6H6N4OS/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
- InChI Key： DTBQXFPNEUQMFC-UHFFFAOYSA-N
- SMILES： S=C1NC(C2=C(N=CN2C)N1)=O
Computed Properties
- Exact Mass: 182.02638
- Monoisotopic Mass: 182.02623200g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 244
- 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: -0.3
- Topological Polar Surface Area: 91?2
Experimental Properties
- PSA: 58.95
1,2,3,7-tetrahydro-7-methyl-2-thioxo-6H-Purin-6-one Related Literature
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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