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87789-29-5

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Basic Information
CAS No.: 87789-29-5
Name: 2-(Methylthio)thiazolo[4,5-d]pyrimidine-5,7-diol
Article Data: 2
Molecular Structure:
Molecular Structure of 87789-29-5 (2-(Methylthio)thiazolo[4,5-d]pyrimidine-5,7-diol)
Formula: C6H5N3O2S2
Molecular Weight: 215.257
Synonyms: 2-(methylthio)thiazolo[4,5-d]pyrimidine-5,7-diol;2-(Methylthio)thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione;Thiazolo[4,5-d]pyriMidine-5,7(4H,6H)-dione, 2-(Methylthio)-
Density: 1.7 g/cm3
PSA: 132.67000
LogP: 1.21940
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Specification

This chemical is called 2-(Methylthio)thiazolo[4,5-d]pyrimidine-5,7-diol, and its systematic name is 2-(methylsulfanyl)[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione. With the molecular formula of C6H5N3O2S2, its molecular weight is 215.25. The CAS registry number of this chemical is 87789-29-5.

Other characteristics of the 2-(Methylthio)thiazolo[4,5-d]pyrimidine-5,7-diol can be summarised as followings: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 4.76; (6)ACD/BCF (pH 7.4): 4.57; (7)ACD/KOC (pH 5.5): 106.24; (8)ACD/KOC (pH 7.4): 102.04; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 107.05 Å2; (13)Index of Refraction: 1.722; (14)Molar Refractivity: 50.07 cm3; (15)Molar Volume: 126.4 cm3; (16)Polarizability: 19.85×10-24cm3; (17)Surface Tension: 90.8 dyne/cm; (18)Density: 1.7 g/cm3.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C2c1sc(nc1NC(=O)N2)SC
2.InChI: InChI=1/C6H5N3O2S2/c1-12-6-8-3-2(13-6)4(10)9-5(11)7-3/h1H3,(H2,7,9,10,11)
3.InChIKey: SBVCEYFBMGKJKV-UHFFFAOYAZ