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Molecule
3,7-Dihydro-3-Methyl-7-Propyl-1H-Purine-2,6-Dione
CAS: 55242-64-3 · C9H12N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55242-64-3
- Molecular Formula
- C9H12N4O2
- Molecular Mass
- 208.22 g/mol
Identifiers
CAS Registry Number
55242-64-3
SMILES
CCCn1cnc2c1c(O)nc(=O)n2C
InChI Key
MHNVSFOURBQRPK-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
Names and Synonyms
- 3,7-Dihydro-3-Methyl-7-Propyl-1H-Purine-2,6-Dione Systematic Name
- 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-propyl- Synonym
- 3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione Synonym
- 3-Methyl-7-propylxanthine Synonym
- 3-Methyl-7-n-propylxanthine Synonym
- 3-Methyl-7-propylpurine-2,6-dione Synonym
- 3-Methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.22099999999998 g/mol | RDKit | |
| 208.221 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=2N=CN(C12)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MHNVSFOURBQRPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-252 °C | CAS Common Chemistry |
| Name | 3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.94 Ų | RDKit |
| 77.03 Ų | chempirical lib | |
| LogP | 0.24559999999999998 | RDKit |
| 0.2456 | RDKit | |
| Molar Refractivity | 54.72480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 208.096025624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 208.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N4O2.
