Basic information
- CAS
6320-10-1- Standard SMILES
Cn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O- InChIKey
AWJFREKYPJBFBG-UHFFFAOYSA-N- Molecular formula
- C10H15N5O3
- Average molar mass
- 253.26 g/mol
- Monoisotopic mass
- 253.11748936
Names & identifiers
- Preferred name
- 3,7-Dihydro-8-((2-hydroxyethyl)amino)-1,3,7-trimethyl-1H-purine-2,6-dione
- IUPAC
- 8-(2-hydroxyethylamino)-1,3,7-trimethylpurine-2,6-dione
- English name
- 3,7-Dihydro-8-(2-hydroxyethylamino)-1,3,7-trimethyl-1H-purine-2,6-dione
- Molecular formula
- C10H15N5O3
- Molecular weight
- 253.26
Names & synonyms
6320-10-1CAFFEINE, 8-(2-HYDROXYETHYLAMINO)-8-(2-Hydroxyethylamino)caffeineK43O3S4A4SN-beta-(Caffeino-(8))-aminoethanolNSC 32050NSC-32050BRN 0385019UNII-K43O3S4A4S8-(beta-Oxyaethyl)-aminocoffein [German]8-(beta-Oxyaethyl)-aminocoffeinDTXSID00212560
Show more names
1H-Purine-2,6-dione, 3,7-dihydro-8-[(2-hydroxyethyl)amino]-1,3,7-trimethyl-
3,7-Dihydro-8-((2-hydroxyethyl)amino)-1,3,7-trimethyl-1H-purine-2,6-dioneCAFFEINE, 8-((2-HYDROXYETHYL)AMINO)-5-26-18-00308 (Beilstein Handbook Reference)1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-8-((2-HYDROXYETHYL)AMINO)-1,3,7-TRIMETHYL-RefChem:198132DTXCID301350518-[(2-hydroxyethyl)amino]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione3,7-Dihydro-8-(2-hydroxyethylamino)-1,3,7-trimethyl-1H-purine-2,6-dione
Database identifiers
- CAS
6320-10-1- PubChem CID
- 22780
- DTXSID
DTXSID00212560- ChEMBL
CHEMBL1483576
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- FDA UNII
- 43 O3S4A4S · K43O3S4A4S
Chemistry & industry
Suppliers2 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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