Basic information
- CAS
38920-54-6- Standard SMILES
Cn1cnc2c1c(=O)n(CCCCNCCSS(=O)(=O)O)c(=O)n2C- InChIKey
LZNYHDZLQNNIBO-UHFFFAOYSA-N- Molecular formula
- C13H21N5O5S2
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.09841077
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 3,7-dimethyl-2,6-dioxo-1-[4-(2-sulfosulfanylethylamino)butyl]purine
- English name
- 2-((4-(3,7-Dimethyl-2,6-dioxopurin-1-yl)butyl)amino)ethanethiol, hydro gen sulfate (ester)
- Molecular formula
- C13H21N5O5S2
- Molecular weight
- 391.47
Names & synonyms
BRN 118250838920-54-62-((4-(3,7-Dimethyl-2,6-dioxopurin-1-yl)butyl)amino)ethanethiol, hydrogen sulfate (ester)Ethanethiol, 2-((4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butyl)amino)-, hydrogen sulfate (ester)RefChem:340291s-(2-{[4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-1-yl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID209597482-((4-(3,7-Dimethyl-2,6-dioxopurin-1-yl)butyl)amino)ethanethiol, hydro gen sulfate (ester)Thiosulfuric acid hydrogen S-[2-[[4-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-yl)butyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[4-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-yl)butyl]amino]ethyl] ester
Database identifiers
- CAS
38920-54-6- PubChem CID
- 217520
- DTXSID
DTXSID20959748- Nikkaji
- J49.739H
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 596
Physicochemical properties
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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