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Basic information
- CAS
60595-61-1- Standard SMILES
CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
TVEWRJQZOLMGPB-UHFFFAOYSA-N- Molecular formula
- C11H17N5O3
- Average molar mass
- 267.28 g/mol
- Monoisotopic mass
- 267.13313942
Names & identifiers
- Preferred name
- 8-((2-Hydroxypropyl)amino)caffeine
- IUPAC
- 8-(2-hydroxypropylamino)-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
60595-61-18-((2-Hydroxypropyl)amino)caffeineBRN 10856148-(beta-Oxypropyl)-aminocoffein [German]N-gamma-(Caffeino-(8))-aminopropanol-(1)8-(beta-Oxypropyl)-aminocoffeinCAFFEINE, 8-((2-HYDROXYPROPYL)AMINO)-1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxypropyl)amino)-1,3,7-trimethyl-DTXSID209760368-[(2-Hydroxypropyl)imino]-1,3,7-trimethyl-3,7,8,9-tetrahydro-1H-purine-2,6-dione
Database identifiers
- CAS
60595-61-1- PubChem CID
- 43367
- Nikkaji
- J77.627K
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 391
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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