Basic information
- CAS
371228-16-9- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1cccc([N+](=O)[O-])c1)n2CC(O)COc1ccccc1- InChIKey
GQJJEPDLUKLMFT-KSEXSDGBSA-N- Molecular formula
- C22H21N7O6
- Average molar mass
- 479.4 g/mol
- Monoisotopic mass
- 479.15533142
Names & identifiers
- Preferred name
- 3-Nitrobenzaldehyde [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-YL]hydrazone
- IUPAC
- 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
- English name
- 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-[(2E)-2-(3-nitrobenzylidene)hydrazinyl]-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C22H21N7O6
- Molecular weight
- 479.45
Names & synonyms
AKOS0244212883-NITROBENZALDEHYDE [7-(2-HYDROXY-3-PHENOXYPROPYL)-3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]HYDRAZONE7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-[(2E)-2-(3-nitrobenzylidene)hydrazinyl]-3,7-dihydro-1H-purine-2,6-dioneBenzaldehyde, 3-nitro-, 2-[2,3,6,7-tetrahydro-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxo-1H-purin-8-yl]hydrazone
Database identifiers
- CAS
371228-16-9- PubChem CID
- 5913596
- EC Number
- 153-335-0
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 802
Physicochemical properties
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 9.46 · 9.46±0.70(Predicted)
Chemistry & industry
Suppliers3 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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