2,3,6,7-Tetrahydro-1,3-dimethyl-8-(1-naphthalenylmethyl)-1H-purine-2,6-dione
Basic information
- CAS
5429-48-1- Standard SMILES
Cn1c(=O)c2[nH]c(Cc3cccc4ccccc34)nc2n(C)c1=O- InChIKey
BIVVLUDWJXHPPJ-UHFFFAOYSA-N- Molecular formula
- C18H16N4O2
- Average molar mass
- 320.3 g/mol
- Monoisotopic mass
- 320.12732577
Names & identifiers
- Preferred name
- 2,3,6,7-Tetrahydro-1,3-dimethyl-8-(1-naphthalenylmethyl)-1H-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-8-(naphthalen-1-ylmethyl)-7H-purine-2,6-dione
Names & synonyms
MLS0026383575429-48-1NSC14147CHEMBL1721404NIOSH/UO8445500DTXSID20279796HMS3086F19NSC-14147Theophylline, 8-(1-naphthylmethyl)-2,3,6,7-Tetrahydro-1,3-dimethyl-8-(1-naphthalenylmethyl)-1H-purine-2,6-dioneSMR001547843UO84455000
Show more names
1,3-Dimethyl-8-[(naphthalen-1-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-(1-naphthalenylmethyl)-
Database identifiers
- CAS
5429-48-1- PubChem CID
- 225073
- DTXSID
DTXSID20279796- ChEMBL
CHEMBL1721404
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 525
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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