Basic information
- CAS
23707-33-7- Standard SMILES
Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O- InChIKey
OOEMZCZWZXHBKW-SCFUHWHPSA-N- Molecular formula
- C18H21N5O4
- Average molar mass
- 371.4 g/mol
- Monoisotopic mass
- 371.15935417
Overview
Metrifudil is a small molecule drug. The usage of the INN stem '-dil' in the name indicates that Metrifudil is a vasodilator. Metrifudil has a monoisotopic molecular weight of 371.16 Da.
Names & identifiers
- Preferred name
- Metrifudil
- IUPAC
- (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
- English name
- METRIFUDIL
- Molecular formula
- C18H21N5O4
- Molecular weight
- 371.39
Names & synonyms
Metrifudil23707-33-7MetrifudilumTh 322TH-322DTXSID10451687K4GKQ4XSEN-[(2-Methylphenyl)methyl]adenosineY-341(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol6-(o-Methylbenzylamino)-9-beta-D-ribofuranosyl-9H-purineDTXCID9025168
Show more names
Y341Y 341N-(2-Methylbenzyl)adenosineAdenosine, N-[(2-Methylphenyl)Methyl]-6-(2-Methylbenzylamino)-9-β-D-ribofuranosyl-9H-purine
N-((2-methylphenyl)methyl)adenosine(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((2-methylphenyl)methylamino)purin-9-yl)oxolane-3,4-diolRefChem:925826Metrifudil [INN]CHEMBL331382UNII-7K4GKQ4XSEMetrifudilum [INN-Latin]Th 332; Y 341
Database identifiers
- CAS
23707-33-7- PubChem CID
- 65710
- DTXSID
DTXSID1045168- ChEMBL
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Melting point
- 174 · 174-175 °C(Solvent: Ethanol)
- Boiling point
- 694.143 · 694.143±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.578 · 1.578±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 2 O: · H2O: 0.3 mg/mL
- pka
- 13.115 · 13.115±0.70(predicted)
- FDA UNII
- 7 K4GKQ4XSE · 7K4GKQ4XSE
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Applications
UsesMetrifudil is a N6-substituted adenosine derivative that is potent and selective A3 adenosine receptor agonist.
Suppliers3 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
1 records
Compound notes
Loading…