Basic information
- CAS
22305-69-7- Standard SMILES
Cn1c(CCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C- InChIKey
LIPFWXYWOVZXQC-UHFFFAOYSA-N- Molecular formula
- C10H13N5O3
- Average molar mass
- 251.24 g/mol
- Monoisotopic mass
- 251.10183929
Names & identifiers
- Preferred name
- 8-Caffeine-propionamide
- IUPAC
- 3-(3,7-dimethyl-2,6-dioxopurin-8-yl)propanamide
- English name
- 1,2,3,6-Tetrahydro-3,7-dimethyl-2,6-dioxo-7H-purine-8-propionamide
- Molecular weight
- 0
Names & synonyms
8-Caffeine-propionamide22305-69-7DTXSID201768523,7-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purine-8-propionamide7H-Purine-8-propionamide, 1,2,3,6-tetrahydro-3,7-dimethyl-2,6-dioxo-RefChem:311894DTXCID70993431,2,3,6-Tetrahydro-3,7-dimethyl-2,6-dioxo-7H-purine-8-propionamide3-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanamide
Database identifiers
- CAS
22305-69-7- PubChem CID
- 64128
- DTXSID
DTXSID20176852- Nikkaji
- J51.166H
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 399
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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