Basic information
- CAS
111038-25-6- Standard SMILES
Cn1c(=O)c2c(nc(N)n2CC(O)CO)n(C)c1=O- InChIKey
GYPQWFJSLDOPMK-UHFFFAOYSA-N- Molecular formula
- C10H15N5O4
- Average molar mass
- 269.26 g/mol
- Monoisotopic mass
- 269.11240398
Names & identifiers
- Preferred name
- 8-Amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- IUPAC
- 8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
- English name
- 8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione
- Molecular formula
- C10H15N5O4
- Molecular weight
- 269.26
Names & synonyms
111038-25-6RefChem:10746508-Amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione7-(2,3-Dihydroxypropyl)-8-aminotheophyllineBRN 56033323,7-Dihydro-8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dioneOprea1_040711DTXSID709119528-AMINO-7-(2,3-DIHYDROXYPROPYL)-1,3-DIMETHYL-PURINE-2,6-DIONE7-(2,3-Dihydroxypropyl)-8-imino-1,3-dimethyl-3,7,8,9-tetrahydro-1H-purine-2,6-dione
Show more names
1H-Purine-2,6-dione, 8-amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
Database identifiers
Properties
Computed structural properties
- XLogP
- -2.2
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 392
Physicochemical properties
- Melting point
- 242 · 242-243 °C(Solv: methanol (67-56-1))
- Boiling point
- 623.7 · 623.7±65.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 13.68 · 13.68±0.20(Predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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