8,8'-Methylenebis(2-thio-theophylline
Basic information
- CAS
1915-58-8- Standard SMILES
Cn1c(=O)c2[nH]c(Cc3nc4c([nH]3)c(=O)n(C)c(=S)n4C)nc2n(C)c1=S- InChIKey
QIRUGLODEIPRED-UHFFFAOYSA-N- Molecular formula
- C15H16N8O2S2
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.08376413
Names & identifiers
- Preferred name
- 8,8'-Methylenebis(2-thio-theophylline
- IUPAC
- 8-[(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)methyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
- English name
- 8,8'-Methylenebis[2,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6(3H)-one]
- Molecular weight
- 0
Names & synonyms
1915-58-8Theophylline, 8,8'-methylenebis(2-thio-4FSN526LYUNSC 95911BRN 11905178,8'-Methylene-bis-(2-thiotheophylline)NSC-95911UNII-4FSN526LYU8,8'-Methylenebis(2-thio-theophyllineDTXSID60172671RefChem:199207DTXCID6095162
Show more names
8,8'-Methylenebis(2-thiotheophylline)8,8'-Methylenebis[3,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6(2H)-one]
NSC959118-[(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)methyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one8,8/'-Methylenebis[2,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6(3H)-one]Theophylline,8'-methylenebis[2-thio-8,8'-Methylenebis[2-thiotheophylline]8,8'-Methylenebis[2,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6(3H)-one]8,8'-Methylenebis(1,3-dimethyl-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one)
Database identifiers
- CAS
1915-58-8- PubChem CID
- 96985
- DTXSID
DTXSID60172671- UNII
- 4FSN526LYU
- Nikkaji
- J48.733C
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 662
Physicochemical properties
- FDA UNII
- 4 FSN526LYU · 4FSN526LYU
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Related reactions
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Compound notes
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