Basic information
- CAS
548-31-2- Standard SMILES
COc1cc2c(=O)n(C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5- InChIKey
TVYBYUSEIMYSFA-UHFFFAOYSA-N- Molecular formula
- C21H17NO5
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 363.11067264
Overview
Oxynitidine has been reported in Aralia bipinnata, Melicope semecarpifolia, and other organisms with data available.
Names & identifiers
- Preferred name
- Oxynitidine
- IUPAC
- 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
- English name
- (1,3)Benzodioxolo(5,6-c)phenanthridin-13(12H)-one, 2,3-dimethoxy-12-methyl-
- Molecular formula
- C21H17NO5
- Molecular weight
- 363.36
Names & synonyms
OXYNITIDINE548-31-21WH82UJD2G2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one(1,3)Benzodioxolo(5,6-c)phenanthridin-13(12H)-one, 2,3-dimethoxy-12-methyl-NSC-135066DTXSID402032752,3-dimethoxy-12-methyl-(1,3)benzodioxolo(5,6-c)phenanthridin-13-oneRefChem:169064DTXCID401257662,3-Dimethoxy-12-methyl-12H-[1,3]dioxolo-[4',5':4,5]benzo[1,2-c]phenanthridin-13-oneC21H17NO5
Show more names
6-oxynitidineNSC 135066RHOIFOLINE BUNII-1WH82UJD2GCHEMBL488611orb1944106SCHEMBL30483850NSC135066
Database identifiers
- CAS
548-31-2- PubChem CID
- 97597
- DTXSID
DTXSID40203275- ChEMBL
CHEMBL488611- UNII
- 1WH82UJD2G
- Nikkaji
- J529.355C
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 585
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 279 °C · 279 °C
- Boiling point
- 614.199 · 614.199±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.361 · 1.361±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.575 · -1.575±0.20(predicted)
- FDA UNII
- 1 WH82UJD2G · 1WH82UJD2G
Chemistry & industry
Applications
UsesOxynitidine is an HBV inhibitor (ID50=30.8 μg/mL), which can effectively inhibit the DNA replication activity of HBV. Oxynitidine can be used in the study of viral infections[1].
Upstream & downstream products
Downstream products
Suppliers4 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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