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Molecule
Istradefylline
CAS: 155270-99-8 · C20H24N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 155270-99-8
- Molecular Formula
- C20H24N4O4
- Molecular Mass
- 384.44 g/mol
Identifiers
CAS Registry Number
155270-99-8
SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChI Key
IQVRBWUUXZMOPW-PKNBQFBNSA-N
InChI
InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
Names and Synonyms
- Istradefylline Synonym
- 1H-Purine-2,6-dione, 8-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl- Synonym
- 1H-Purine-2,6-dione, 8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- Synonym
- 8-[(1E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-1H-purine-2,6-dione Synonym
- KW 6002 Synonym
- Istradefylline Synonym
- Nourianz Synonym
- Nouriast Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.44 g/mol | CAS Common Chemistry |
| 384.4360000000002 g/mol | RDKit | |
| 384.436 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=C(C=CC3=CC=C(OC)C(OC)=C3)N2C)N(C(=O)N1CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=IQVRBWUUXZMOPW-PKNBQFBNSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | Istradefylline | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 80.28 Ų | RDKit |
| LogP | 2.1241000000000003 | RDKit |
| 2.1241 | RDKit | |
| 2.03 | chempirical lib | |
| Molar Refractivity | 109.05600000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 384.17975524800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 384.44 g/mol. Edit any field — others recompute live.
