Theophylline, 8-(3-pyridylmethyl)thio-6-thio-

Base Information

• Chemical Name: Theophylline, 8-(3-pyridylmethyl)thio-6-thio-
• CAS No.: 6493-44-3
• Molecular Formula: C13H13 N5 O S2
• Molecular Weight: 319.4052
• NSC Number: 97999
• UNII: 17IL69JG0P
• DSSTox Substance ID: DTXSID90215242
• Nikkaji Number: J20.527C
• Wikidata: Q83091222
• ChEMBL ID: CHEMBL1477506
• Mol file: 6493-44-3.mol

Synonyms:6493-44-3;Theophylline, 8-(3-pyridylmethyl)thio-6-thio-;NSC97999;NSC 97999;NSC-97999;BRN 1156854;MLS002703424;17IL69JG0P;6-Thio-8-(3'-pyridylmethyl)thiotheophylline;Uric acid, 1,3-dimethyl-8-(3-pyridylmethyl)thio-6-thio-;6-Thio-8-[(3'-pyridylmethyl)thio]theophylline;Theophylline, 8-[(3-pyridylmethyl)thio]-6-thio-;1,3,6,9-Tetrahydro-1,3-dimethyl-8-((3-pyridinylmethyl)thio)-6-thioxo-2H-purin-2-one;THEOPHYLLINE, 8-((3-PYRIDYLMETHYL)THIO)-6-THIO-;NCIStruc1_001371;NCIStruc2_001232;UNII-17IL69JG0P;CHEMBL1477506;SCHEMBL13990179;DTXSID90215242;NCI97999;CCG-36643;NCGC00014019;NCGC00014019-02;NCGC00097128-01;NCI60_042191;SMR001570143;LS-149671;8-[(3-Pyridylmethyl)thio]-6-thiotheophylline;Uric acid,3-dimethyl-8-[(3-pyridylmethyl)thio]-6-thio-;1,3-dimethyl-8-((3-pyridinylmethyl)thio)-6-thioxo-1,3,6,9-tetrahydro-2H-purin-2-one;2H-PURIN-2-ONE, 1,3,6,7-TETRAHYDRO-1,3-DIMETHYL-8-((3-PYRIDINYLMETHYL)THIO)-6-THIOXO-;2H-PURIN-2-ONE, 1,3,6,9-TETRAHYDRO-1,3-DIMETHYL-8-((3-PYRIDINYLMETHYL)THIO)-6-THIOXO-

Chemical Property of Theophylline, 8-(3-pyridylmethyl)thio-6-thio-

Chemical Property:

• Vapor Pressure: 1.57E-13mmHg at 25°C
• Boiling Point: 581.9°Cat760mmHg
• Flash Point: 305.7°C
• PSA: 125.89000
• Density: 1.54g/cm³
• LogP: 2.01690
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 319.05615240
• Heavy Atom Count: 21
• Complexity: 435

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC3=CN=CC=C3

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