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2,4(1H,3H)-Pyrimidinedione, 5,6-Diamino-, Sulfate (1:?)
CAS: 32014-70-3 | C4H8N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32014-70-3
- Molecular Formula
- C4H8N4O6S
- Molecular Mass
- 240.20 g/mol
Identifiers
CAS Registry Number
32014-70-3
SMILES
Nc1nc(O)nc(O)c1N.O=S(=O)(O)O
InChI Key
IKARJSDZQCSEJX-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O2.H2O4S/c5-1-2(6)7-4(10)8-3(1)9;1-5(2,3)4/h5H2,(H4,6,7,8,9,10);(H2,1,2,3,4)
Names and Synonyms
- 2,4(1H,3H)-Pyrimidinedione, 5,6-Diamino-, Sulfate (1:?) Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-, sulfate (1:?) Synonym
- Uracil, 5,6-diamino-, sulfate Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-, sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.20 g/mol | CAS Common Chemistry |
| 240.19699999999997 g/mol | RDKit | |
| 240.197 g/mol | RDKit | |
| 240.19 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)C(N)=C(N)N1.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O2.H2O4S/c5-1-2(6)7-4(10)8-3(1)9;1-5(2,3)4/h5H2,(H4,6,7,8,9,10);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=IKARJSDZQCSEJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-, sulfate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 192.87999999999997 Ų | RDKit |
| 192.88 Ų | RDKit | |
| LogP | -1.6006 | RDKit |
| -1.72 | chempirical lib | |
| Molar Refractivity | 48.3638 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.016454976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
