Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-

Base Information

• Chemical Name: Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-
• CAS No.: 6466-14-4
• Molecular Formula: C13H13 N5 O S2
• Molecular Weight: 319.4052
• NSC Number: 99663
• UNII: BA0N835VZI
• DSSTox Substance ID: DTXSID00214928
• Nikkaji Number: J20.531A
• Wikidata: Q83090851
• Pharos Ligand ID: RABY4UV515HB
• ChEMBL ID: CHEMBL1437436
• Mol file: 6466-14-4.mol

Synonyms:6466-14-4;Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-;NSC99663;NSC-99663;BA0N835VZI;MLS000737208;8-((2-Pyridylmethyl)thio)-2-thiotheophylline;8-[(2-Pyridylmethyl)thio]-2-thiotheophylline;Theophylline, 8-[(2-pyridylmethyl)thio]-2-thio-;1,2,3,9-Tetrahydro-1,3-dimethyl-8-((2-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-one;1,3-Dimethyl-8-((pyridin-2-ylmethyl)thio)-2-thioxo-2,3-dihydro-1H-purin-6(9H)-one;NSC 99663;BRN 1156851;UNII-BA0N835VZI;NCIStruc1_001493;NCIStruc2_001080;CHEMBL1437436;DTXSID00214928;NCI99663;CCG-36628;NCGC00014036;NCGC00014036-02;NCGC00097145-01;NCI60_042235;SMR000528468;1,3-dimethyl-8-((2-pyridinylmethyl)thio)-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one;6H-PURIN-6-ONE, 1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-8-((2-PYRIDINYLMETHYL)THIO)-2-THIOXO-

Chemical Property of Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-

Chemical Property:

• Vapor Pressure: 9.85E-13mmHg at 25°C
• Boiling Point: 563.7°Cat760mmHg
• Flash Point: 294.7°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:

8-((2-PYRIDYLMETHYL)THIO)-2-THIOTHEOPHYLLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SCC3=CC=CC=N3

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