AC1LD0R1
Basic information
- CAS
27042-75-7- Standard SMILES
CCn1c(CN=C=S)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
OKQHPTHZOPWENY-UHFFFAOYSA-N- Molecular formula
- C11H13N5O2S
- Average molar mass
- 279.32 g/mol
- Monoisotopic mass
- 279.07899585
Names & identifiers
- Preferred name
- AC1LD0R1
- IUPAC
- 7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
- English name
- 7-Ethyl-3,7-dihydro-8-(isothiocyanatomethyl)-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C11H13N5O2S
- Molecular weight
- 279.32
Names & synonyms
AC1LD0R1DTXSID3034616027042-75-7RefChem:313894DTXCID202972331H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-8-(isothiocyanatomethyl)-1,3-dimethyl-OKQHPTHZOPWENY-UHFFFAOYSA-NIsothiocyanic acid, (7-ethyl-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl ester7-Ethyl-8-(isothiocyanatomethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-Ethyl-8-(isothiocyanatomethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #7-ethyl-8-isothiocyanatomethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione7-Ethyl-3,7-dihydro-8-(isothiocyanatomethyl)-1,3-dimethyl-1H-purine-2,6-dione
Database identifiers
- CAS
27042-75-7- PubChem CID
- 610046
- DTXSID
DTXSID30346160- Nikkaji
- J121.965K
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 450
Physicochemical properties
- Boiling point
- 503.1 · 503.1±56.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- -0.31 · -0.31±0.70(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…