Dinotefuran
| PubChem CID | 135779803 |
| Molecular Formula | C7H14N4O3 |
| Structure |
|
| Synonyms |
1-Methyl-2-nitro-3-((tetrahydrofuran-3-yl)methyl)guanidine
1-methyl-2-nitro-3-((3-tetrahydrofuryl)methyl)guanidine 1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine 1-Methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidine 1-methyl-2-nitro-3-[(3-tetrahydrofuryl)methyl]guanidine DTXSID7034549 Venom STARKLE DINOTEFURAN [MI] DINOTEFURAN [JAN] C7H14N4O3 N''-methyl-N-nitro-N'-((tetrahydro-3-furanyl)methyl)guanidine AKOS025243629 VECTRA 3D COMPONENT DINOTEFURAN DINOTEFURAN [EMA EPAR VETERINARY] VECTRA FELIS COMPONENT DINOTEFURAN DA-52569 1-{(tetrahydro-3-furanyl)methyl}-2-nitro-3-methylguanidine 2-methyl-1-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine (RS)-1-Methyl-2-nitro-3-(tetrahydro-3-furylmethyl) guanidine (rs)-1-methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidine 1-{(tetrahydro-3-furanyl) methyl}-2-nitro-3-methylguanidine |
Computed Descriptors
| IUPAC Name | 1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine |
| SMILES | CNC(=N[N+](=O)[O-])NCC1CCOC1 |
| Canonical SMILES | CNC(=N[N+](=O)[O-])NCC1CCOC1 |
| InChI | InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) |
| InChIKey | YKBZOVFACRVRJN-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 202.21 g/mol |
| XLogP3 | 0.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 202.107 |
| Monoisotopic Mass | 202.107 |
| Topological Polar Surface Area | 91.5 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 226 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Covalently-Bonded Unit Count | 1 |
Annotation
13 pairs of Verified P450 and Dinotefuran
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Aphis gossypii | CYP6CY13 | X | |
| Aphis gossypii | CYP6CY14 | R | |
| Aphis gossypii | CYP6CY22 | X | |
| Aphis gossypii | CYP6CY22 | R | |
| Aphis gossypii | CYP6UN1 | R | |
| Bemisia tabaci | CYP6DW5 | R | |
| Bemisia tabaci | CYP6EM1 | R,D | |
| Frankliniella occidentalis | CYP6A2 | R | |
| Nilaparvata lugens | CYP314A1 | R | |
| Nilaparvata lugens | CYP6CS1 | R | |
| Nilaparvata lugens | CYP6CS1 | R | |
| Nilaparvata lugens | CYP6ER1 | R | |
| Nilaparvata lugens | CYP6ER1 | E |