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Molecule
5,6-Diaminouracil
CAS: 3240-72-0 · C4H6N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3240-72-0
- Molecular Formula
- C4H6N4O2
- Molecular Mass
- 142.12 g/mol
Identifiers
CAS Registry Number
3240-72-0
SMILES
Nc1nc(O)nc(O)c1N
InChI Key
BBTNLADSUVOPPN-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
Names and Synonyms
- 5,6-Diaminouracil Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino- Synonym
- Uracil, 5,6-diamino- Synonym
- 5,6-Diamino-2,4(1H,3H)-pyrimidinedione Synonym
- 5,6-Diaminouracil Synonym
- 5,6-Diamino-2,4-dihydroxypyrimidine Synonym
- 4,5-Diamino-2,6-dihydroxypyrimidine Synonym
- 4,5-Diaminouracil Synonym
- 2,6-Dihydroxy-4,5-diaminopyrimidine Synonym
- 2,4-Dihydroxy-5,6-diaminopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.12 g/mol | CAS Common Chemistry |
| 142.11799999999997 g/mol | RDKit | |
| 142.118 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N)=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=BBTNLADSUVOPPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 5,6-Diaminouracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.28 Ų | RDKit |
| 117.22 Ų | chempirical lib | |
| LogP | -0.9478000000000004 | RDKit |
| -0.9478 | RDKit | |
| Molar Refractivity | 34.1864 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.049075432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 142.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N4O2.
