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Molecule
Lumazine
CAS: 487-21-8 · C6H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 487-21-8
- Molecular Formula
- C6H4N4O2
- Molecular Mass
- 164.12 g/mol
Identifiers
CAS Registry Number
487-21-8
SMILES
Oc1nc(O)c2nccnc2n1
InChI Key
UYEUUXMDVNYCAM-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
Names and Synonyms
- Lumazine Synonym
- 2,4(1H,3H)-Pteridinedione Synonym
- Lumazine Synonym
- 2,4(3H,8H)-Pteridinedione Synonym
- 2,4-Pteridinediol Synonym
- 2,4-Dihydroxypteridine Synonym
- Pteridine-2,4-dione Synonym
- Lumazin Synonym
- NSC 225113 Synonym
- NSC 41801 Synonym
- 1,2,3,4-Tetrahydropteridine-2,4-dione Synonym
- 2,3,4,8-Tetrahydropteridine-2,4-dione Synonym
- 1H-Pteridine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.12 g/mol | CAS Common Chemistry |
| 164.12399999999997 g/mol | RDKit | |
| 164.124 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C2NC=CN=C2C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UYEUUXMDVNYCAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 348.5 °C | CAS Common Chemistry |
| Name | Lumazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.02000000000001 Ų | RDKit |
| 92.02 Ų | RDKit | |
| 89.9 Ų | chempirical lib | |
| LogP | -0.16900000000000015 | RDKit |
| -0.169 | RDKit | |
| Molar Refractivity | 38.45760000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.033425368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 164.12 g/mol. Edit any field — others recompute live.
