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Alloxantin
CAS: 76-24-4 | C8H6N4O8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
76-24-4
Molecular Formula:
C8H6N4O8
Molecular Mass:
286.16 g/mol
Names and Synonyms:
Alloxantin
[5,5′-Bipyrimidine]-2,2′,4,4′,6,6′(1H,1′H,3H,3′H,5H,5′H)-hexone, 5,5′-dihydroxy-
5,5′-Bibarbituric acid, 5,5′-dihydroxy-
Alloxantin
5,5′-Dihydroxy[5,5′-bipyrimidine]-2,2′,4,4′,6,6′(1H,1′H,3H,3′H,5H,5′H)-hexone
Uroxin
Uroxine
NSC 118963
NSC 7634
Identifiers:
SMILES:
O=C1N=C(O)C(O)(C2(O)C(O)=NC(=O)N=C2O)C(O)=N1
InChI:
InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)
Key Properties
Melting Point
254 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.16 g/mol | CAS Common Chemistry |
| 286.15599999999995 g/mol | RDKit | |
| 286.018563152 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(O)(C(=O)N1)C2(O)C(=O)NC(=O)NC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=IWDDXZKCDHOOSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254 °C (decomp) | CAS Common Chemistry |
| Name | Alloxantin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 204.95999999999998 Ų | RDKit |
| LogP | -1.4581999999999997 | RDKit |
| Molar Refractivity | 60.94679999999999 | RDKit |
