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Basic Information
CAS No.: 2002-59-7
Name: 6-THIOXANTHINE
Molecular Structure:
Molecular Structure of 2002-59-7 (6-THIOXANTHINE)
Formula: C5H4N4OS
Molecular Weight: 168.179
Synonyms: 2H-Purin-2-one,1,3,6,7-tetrahydro-6-thioxo- (9CI);Xanthine, 6-thio- (6CI,7CI,8CI);2-Hydroxy-6-mercaptopurine;2-Hydroxy-6-thiopurine;3,6-Dihydro-6-thioxo-9H-purine-2(1H)-one;6-Mercaptoxanthine;6-Thioxanthine;NSC 12160;
EINECS: 200-258-5
Density: 1.787 g/cm3
Melting Point: 300 °C
Appearance: light brown fine powder
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 24/25-36
PSA: 109.42000
LogP: 0.30880
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Chemistry

Product Name: 2-Hydroxy-6-mercaptopurine (CAS NO.2002-59-7)

Molecular Formula: C5H4N4OS
Molecular Weight: 168.18g/mol
Mol File: 2002-59-7.mol 
Melting Point: 300 °C
Density: 1.78 g/cm3
Index of Refraction: 1.799 
Molar Refractivity: 40.21 cm3 
Molar Volume: 94.1 cm3 
Surface Tension: 129.8 dyne/cm
XLogP3-AA: -0.1
H-Bond Donor: 3
H-Bond Acceptor: 2
Structure Descriptors of 2-Hydroxy-6-mercaptopurine (CAS NO.2002-59-7):
  IUPAC Name: 6-sulfanylidene-3,7-dihydropurin-2-one
  Canonical SMILES: C1=NC2=C(N1)C(=S)NC(=O)N2
  InChI: InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11) 
  InChIKey: RJOXFJDOUQJOMQ-UHFFFAOYSA-N
Product Categories: Purines

Safety Profile

Safety Information of 2-Hydroxy-6-mercaptopurine (CAS NO.2002-59-7):
Hazard Codes: XnHarmful
Risk Statements: 20/21/22  
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 24/25-36 
S24/25:Avoid contact with skin and eyes. 
S36:Wear suitable protective clothing.

Specification

 2-Hydroxy-6-mercaptopurine , its CAS NO. is 2002-59-7, the synonyms are 6-Thioxanthine ; -Purin-2-one, 1,3,6,7-tetrahydro-6-thioxo- .