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Molecule
Pseudouridine
CAS: 1445-07-4 · C9H12N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1445-07-4
- Molecular Formula
- C9H12N2O6
- Molecular Mass
- 244.20 g/mol
Identifiers
CAS Registry Number
1445-07-4
SMILES
OC[C@H]1O[C@@H](c2cnc(O)nc2O)[C@H](O)[C@@H]1O
InChI Key
PTJWIQPHWPFNBW-GBNDHIKLSA-N
InChI
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
Names and Synonyms
- Pseudouridine Common Name
- 2,4(1H,3H)-Pyrimidinedione, 5-β-D-ribofuranosyl- Synonym
- Uracil, 5-β-D-ribofuranosyl- Synonym
- 5-β-D-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione Synonym
- Pseudouridine C Synonym
- 5-Ribosyluracil Synonym
- β-Pseudouridine Synonym
- Pseudouridine Synonym
- β-D-Pseudouridine Synonym
- ψ-Uridine Synonym
- 5-(β-D-Ribofuranosyl)uracil Synonym
- NSC 162405 Synonym
- 1: PN: WO2017201317 SEQID: 1 claimed DNA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.20 g/mol | CAS Common Chemistry |
| 244.20300000000003 g/mol | RDKit | |
| 244.203 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pseudouridine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=C(C(=O)N1)C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PTJWIQPHWPFNBW-GBNDHIKLSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | Pseudouridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 136.16 Ų | RDKit |
| 135.1 Ų | chempirical lib | |
| LogP | -1.9582000000000004 | RDKit |
| -1.9582 | RDKit | |
| Molar Refractivity | 52.07500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 244.069536104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 244.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O6.
