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Molecule
Furafylline
CAS: 80288-49-9 · C12H12N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80288-49-9
- Molecular Formula
- C12H12N4O3
- Molecular Mass
- 260.25 g/mol
Identifiers
CAS Registry Number
80288-49-9
SMILES
Cc1nc2c(=O)n(C)c(=O)n(Cc3ccco3)c2[nH]1
InChI Key
KGQZGCIVHYLPBH-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
Names and Synonyms
- Furafylline Synonym
- 1H-Purine-2,6-dione, 3-(2-furanylmethyl)-3,9-dihydro-1,8-dimethyl- Synonym
- 1H-Purine-2,6-dione, 3-(2-furanylmethyl)-3,7-dihydro-1,8-dimethyl- Synonym
- 3-(2-Furanylmethyl)-3,9-dihydro-1,8-dimethyl-1H-purine-2,6-dione Synonym
- Furafylline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.25 g/mol | CAS Common Chemistry |
| 260.25299999999993 g/mol | RDKit | |
| 260.253 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC(=NC2N(C(=O)N1C)CC=3OC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KGQZGCIVHYLPBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Furafylline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 85.82 Ų | RDKit |
| 82.53 Ų | chempirical lib | |
| LogP | 0.3730199999999993 | RDKit |
| 0.373 | RDKit | |
| Molar Refractivity | 68.14170000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 260.090940244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 260.25 g/mol. Edit any field — others recompute live.
