Basic information
- CAS
38920-53-5- Standard SMILES
Cn1c(=O)c2c(ncn2CCCCNCCSS(=O)(=O)O)n(C)c1=O- InChIKey
CABHMFXJRXJSQH-UHFFFAOYSA-N- Molecular formula
- C13H21N5O5S2
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.09841113
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 1,3-dimethyl-2,6-dioxo-7-[4-(2-sulfosulfanylethylamino)butyl]purine
- English name
- 2-((4-(1,3-Dimethyl-2,6-dioxopurin-7-yl)butyl)amino)ethanethiol, hydro gen sulfate (ester)
- Molecular formula
- C13H21N5O5S2
- Molecular weight
- 391.47
Names & synonyms
BRN 118342838920-53-52-((4-(1,3-Dimethyl-2,6-dioxopurin-7-yl)butyl)amino)ethanethiol, hydrogen sulfate (ester)Ethanethiol, 2-((4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl)amino)-, hydrogen sulfate (ester)RefChem:340279s-(2-{[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID609597472-((4-(1,3-Dimethyl-2,6-dioxopurin-7-yl)butyl)amino)ethanethiol, hydro gen sulfate (ester)Thiosulfuric acid hydrogen S-[2-[[4-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)butyl]amino]ethyl] ester
Database identifiers
- CAS
38920-53-5- PubChem CID
- 217519
- DTXSID
DTXSID60959747- Nikkaji
- J49.738J
Properties
Computed structural properties
- XLogP
- -3.2
- 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
- 1.556 · 1.556±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.059 · 9.059±0.19(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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