Basic information
- CAS
53890-71-4- Standard SMILES
Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN.O=C(O)c1cccnc1- InChIKey
UPPYYQSTMLYYNF-UHFFFAOYSA-N- Molecular formula
- C15H21N7O4
- Average molar mass
- 363.37 g/mol
- Monoisotopic mass
- 363.16550218
Overview
combination of nicotinic acid & euphyllin (aminophyllin)
Names & identifiers
- Preferred name
- Nicophyllin
- IUPAC
- 1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine;pyridine-3-carboxylic acid
Names & synonyms
Nicophyllin53890-71-4DTXSID90202157RefChem:165719DTXCID90124648Nicophylline4-Nicotionylmorpholin1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine;pyridine-3-carboxylic acid
Database identifiers
- CAS
53890-71-4- PubChem CID
- 198322
- DTXSID
DTXSID90202157
Properties
Computed structural properties
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 387
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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