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Molecule
8-Bromo-7-(2-Butyn-1-Yl)-3,7-Dihydro-3-Methyl-1H-Purine-2,6-Dione
CAS: 666816-98-4 · C10H9BrN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 666816-98-4
- Molecular Formula
- C10H9BrN4O2
- Molecular Mass
- 297.11 g/mol
Identifiers
CAS Registry Number
666816-98-4
SMILES
CC#CCn1c(Br)nc2c1c(O)nc(=O)n2C
InChI Key
HFZOBQSHTNNKFY-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)
Names and Synonyms
- 8-Bromo-7-(2-Butyn-1-Yl)-3,7-Dihydro-3-Methyl-1H-Purine-2,6-Dione Synonym
- 1H-Purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl- Synonym
- 1H-Purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl- Synonym
- 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione Synonym
- 3-Methyl-7-(2-butyn-1-yl)-8-bromoxanthine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.11 g/mol | CAS Common Chemistry |
| 297.112 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=2N=C(Br)N(C12)CC#CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=HFZOBQSHTNNKFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.94 Ų | RDKit |
| 77.03 Ų | chempirical lib | |
| LogP | 0.6213999999999997 | RDKit |
| 0.6214 | RDKit | |
| Molar Refractivity | 65.58380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 295.99088762800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 297.11 g/mol. Edit any field — others recompute live.
