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28139-02-8

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Basic Information
CAS No.: 28139-02-8
Name: 2,3-Dihydro-2-thioxo-3-methyl-7H-purin-6(1H)-one
Article Data: 6
Molecular Structure:
Molecular Structure of 28139-02-8 (2,3-Dihydro-2-thioxo-3-methyl-7H-purin-6(1H)-one)
Formula: C6H6N4OS
Molecular Weight: 182.206
Synonyms: 6H-Purin-6-one,1,2,3,7-tetrahydro-3-methyl-2-thioxo- (9CI);Xanthine, 3-methyl-2-thio-(6CI,7CI,8CI);3-Methyl-2-thioxanthine;
Density: 1.66 g/cm3
PSA: 98.56000
LogP: 0.31920
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Specification

The CAS register number of 6H-Purin-6-one,1,2,3,9-tetrahydro-3-methyl-2-thioxo- is 28139-02-8. It also can be called as 3-Methyl-2-thioxanthine and the systematic name about this chemical is 3-methyl-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one. The molecular formula about this chemical is C6H6N4OS and the molecular weight is 182.203.

Physical properties about 6H-Purin-6-one,1,2,3,9-tetrahydro-3-methyl-2-thioxo- are: (1)ACD/LogP: -1.44; (2)ACD/LogD (pH 5.5): -1.44; (3)ACD/LogD (pH 7.4): -1.45; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.92; (7)ACD/KOC (pH 7.4): 3.8; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)Polar Surface Area: 73.46 Å2; (11)Index of Refraction: 1.761; (12)Molar Refractivity: 45.07 cm3; (13)Molar Volume: 109.4 cm3; (14)Polarizability: 17.86x10-24cm3; (15)Surface Tension: 111.8 dyne/cm; (16)Density: 1.66 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C2N(c1ncnc1C(=O)N2)C
(2)InChI: InChI=1/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
(3)InChIKey: ULLBFNHCWKVCBA-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
(5)Std. InChIKey: ULLBFNHCWKVCBA-UHFFFAOYSA-N