Basic information
- CAS
14002-16-5- Standard SMILES
Cn1c(=O)c2[nH]cnc2n(O)c1=O- InChIKey
GCEOAXRRWCDSIV-UHFFFAOYSA-N- Molecular formula
- C6H6N4O3
- Average molar mass
- 182.14 g/mol
- Monoisotopic mass
- 182.04399007
Overview
structure
Names & identifiers
- Preferred name
- 3-Hydroxy-1-methylxanthine
- IUPAC
- 3-hydroxy-1-methyl-7H-purine-2,6-dione
- English name
- 3-hydroxy-1-methylxanthine
- Molecular formula
- C6H6N4O3
- Molecular weight
- 182.14
Names & synonyms
3-Hydroxy-1-methylxanthine14002-16-59323NN36VVDTXSID701612133,7-Dihydro-3-hydroxy-1-methyl-1H-purine-2,6-dioneRefChem:94069DTXCID50837043-hydroxy-1-methyl-7H-purine-2,6-dioneUNII-9323NN36VVXanthine, 3-hydroxy-1-methyl-3-hydroxy-1-methyl-3,7-dihydro-1h-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-3-hydroxy-1-methyl-
Show more names
Q272715501H-PURINE-2,6-DIONE, 3,9-DIHYDRO-3-HYDROXY-1-METHYL-
Database identifiers
- CAS
14002-16-5- PubChem CID
- 84149
- DTXSID
DTXSID70161213- UNII
- 9323NN36VV
- Nikkaji
- J15.683C
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 89.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 567.7 · 567.7±42.0 °C(Predicted)
- Density
- 1.823 · 1.823±0.06 g/cm3(Predicted)
- pka
- 7.21 · 7.21±0.20(Predicted)
- FDA UNII
- 9323 NN36VV · 9323NN36VV
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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