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5,6-Diaminouracil
CAS: 3240-72-0 | C4H6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3240-72-0
Molecular Formula:
C4H6N4O2
Molecular Mass:
142.12 g/mol
Names and Synonyms:
5,6-Diaminouracil
2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-
Uracil, 5,6-diamino-
5,6-Diamino-2,4(1H,3H)-pyrimidinedione
5,6-Diaminouracil
5,6-Diamino-2,4-dihydroxypyrimidine
4,5-Diamino-2,6-dihydroxypyrimidine
4,5-Diaminouracil
2,6-Dihydroxy-4,5-diaminopyrimidine
2,4-Dihydroxy-5,6-diaminopyrimidine
Identifiers:
SMILES:
Nc1nc(O)nc(O)c1N
InChI:
InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
Key Properties
Melting Point
>300 °C
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 | 142.12 g/mol | CAS Common Chemistry |
| 142.11799999999997 g/mol | RDKit | |
| 142.049075432 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 |
| LogP | -0.9478000000000004 | RDKit |
| Molar Refractivity | 34.1864 | RDKit |
