Basic information
- CAS
15964-31-5- Standard SMILES
COc1ccc(-c2c(C)c(C(=O)O)nc(-c3ccc4c(O)c(OC)c5c(c4n3)=NC(C)(C)N=5)c2N)c(O)c1OC- InChIKey
SQQXRXKYTKFFSM-UHFFFAOYSA-N- Molecular formula
- C28H27N5O7
- Average molar mass
- 545.5 g/mol
- Monoisotopic mass
- 545.19104822
Names & identifiers
- Preferred name
- THOS Streptonigrin
- IUPAC
- 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethylimidazo[4,5-h]quinolin-8-yl)-3-methylpyridine-2-carboxylic acid
- English name
- 5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo[4,5-h]quinolin-8-yl)-3-methyl-2-pyridinecarboxylic acid
- Molecular formula
- C28H27N5O7
- Molecular weight
- 545.54
Names & synonyms
THOS StreptonigrinIPASIsopropylideneazastreptonigrinImidazoquinolineAzastreptonigrin, isopropylidene-Streptonigrin tetrahydrooximeIsopropylidine azastreptonigrinNSC-6270915964-31-5Streptonigrin, tetrahydro-, pseudooximeNSC627090M3IRN9CDJ
Show more names
NSC-672095-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo[4,5-h]quinolin-8-yl)-3-methyl-2-pyridinecarboxylic acid2-Pyridinecarboxylic acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo[4,5-h]quinolin-8-yl)-3-methyl-
2-Pyridinecarboxylic acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo(4,5-h)quinolin-8-yl)-3-methyl-Picolinic acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo(4,5-h)quinolin-8-yl)-3-methyl-STREPTONIGRIN-AZA, ISOPROPYLIDENEIsopropylidineazastreptonigrin5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo[4,5-h]quinolin-8-yl)-3-methylpyridine-2-carboxylic acidNSC 62709ISOPROPYLIDENE AZASTREPTONIGRINAZASTREPTONIGRIN
Database identifiers
- CAS
15964-31-5- PubChem CID
- 247673
- DTXSID
DTXSID50936143- ChEMBL
CHEMBL1992147- UNII
- 0M3IRN9CDJ
- Nikkaji
- J53.849C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,090
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Boiling point
- 618.98 °C · 618.98°C (rough estimate)
- Density
- 1.3338 · 1.3338 (rough estimate)
- refractive index
- 1.75 · 1.7500 (estimate)
- pka
- 3.74 · 3.74±0.38(Predicted)
- FDA UNII
- 0 M3IRN9CDJ · 0M3IRN9CDJ
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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