Mls000737995
Basic information
- CAS
5436-39-5- Standard SMILES
Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O- InChIKey
AYSJQRUFYLXMOC-UHFFFAOYSA-N- Molecular formula
- C13H19N5O2
- Average molar mass
- 277.32 g/mol
- Monoisotopic mass
- 277.15387487
Names & identifiers
- Preferred name
- Mls000737995
- IUPAC
- 1,3,7-trimethyl-8-piperidin-1-ylpurine-2,6-dione
Names & synonyms
5436-39-5MLS000737995DTXSID60281439RefChem:357098DTXCID702325931,3,7-trimethyl-8-(piperidin-1-yl)-1H-purine-2,6(3H,7H)-dione1,3,7-trimethyl-8-(piperidin-1-yl)-3,7-dihydro-1H-purine-2,6-dioneSMR0001045531,3,7-trimethyl-8-piperidin-1-ylpurine-2,6-dioneNSC21710CBMicro_034897Cambridge id 5849103
Show more names
8-(2'-piperidyl)-caffeineOprea1_637280Oprea1_862785MLS000108599F1070-0202CHEMBL1379092HMS2167J14HMS3321O22
Database identifiers
- CAS
5436-39-5- PubChem CID
- 228632
- DTXSID
DTXSID60281439- ChEMBL
CHEMBL1379092- Nikkaji
- J339.155H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 423
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Related reactions
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Compound notes
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