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5-(5-O-Phosphono-Β-D-Ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione
CAS: 1157-60-4 | C9H13N2O9P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1157-60-4
Molecular Formula:
C9H13N2O9P
Molecular Mass:
324.18 g/mol
Names and Synonyms:
5-(5-O-Phosphono-Β-D-Ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 5-(5-O-phosphono-β-D-ribofuranosyl)-
Uracil, 5-β-D-ribofuranosyl-, 5′-(dihydrogen phosphate)
Uracil, 5-β-D-ribofuranosyl-, 5′-phosphate
5-(5-O-Phosphono-β-D-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione
Pseudouridine monophosphate
Pseudouridylic acid
Pseudouridine 5′-phosphate
Identifiers:
SMILES:
O=P(O)(O)OC[C@H]1O[C@@H](c2cnc(O)nc2O)[C@H](O)[C@@H]1O
InChI:
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1
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 |
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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 | 324.18 g/mol | CAS Common Chemistry |
| 324.182 g/mol | RDKit | |
| 324.035866626 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOBMOJGXNHLLIR-GBNDHIKLSA-N | CAS Common Chemistry |
| Name | 5-(5-O-Phosphono-β-D-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 182.69 Ų | RDKit |
| LogP | -1.8412000000000004 | RDKit |
| Molar Refractivity | 62.98530000000003 | RDKit |
