3-Pyridinecarboxylic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
Basic information
- CAS
13425-39-3- Standard SMILES
Cn1c(=O)c2c(ncn2CCOC(=O)c2cccnc2)n(C)c1=O- InChIKey
ZWIAODBBEZGVPY-UHFFFAOYSA-N- Molecular formula
- C15H15N5O4
- Average molar mass
- 329.31 g/mol
- Monoisotopic mass
- 329.11240398
Overview
Etofylline nicotinate is an oxopurine.
Names & identifiers
- Preferred name
- 3-Pyridinecarboxylic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
- IUPAC
- 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate
- English name
- 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl nicotinate
- Molecular formula
- C15H15N5O4
- Molecular weight
- 329.3107
Names & synonyms
Etofylline nicotinate13425-39-3SN6D1V68DLDTXSID30158609RefChem:1068692DTXCID30811002-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl pyridine-3-carboxylate3-Pyridinecarboxylic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester236-544-22-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate2-(1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl nicotinateUNII-SN6D1V68DL
Show more names
Nicotinic acid 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
EINECS 236-544-2SCHEMBL1649975CHEMBL3707239CHEBI:135405ZWIAODBBEZGVPY-UHFFFAOYSA-NETOFYLLINE NICOTINATE [MI]ETOFYLLINE NICOTINATE [WHO-DD]DB13842
Database identifiers
- CAS
13425-39-3
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 528
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 151 · 151-152°
- FDA UNII
- 6 D1V68DL · SN6D1V68DL
- ATC code
- 4 AD04 · C04AD04
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Etofylline nicotinate is an oxopurine.
Suppliers
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Related reactions
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Compound notes
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