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Pseudouridine
CAS: 1445-07-4 | C9H12N2O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1445-07-4
Molecular Formula:
C9H12N2O6
Molecular Mass:
244.20 g/mol
Names and Synonyms:
Pseudouridine
2,4(1H,3H)-Pyrimidinedione, 5-β-D-ribofuranosyl-
Uracil, 5-β-D-ribofuranosyl-
5-β-D-Ribofuranosyl-2,4(1H,3H)-pyrimidinedione
Pseudouridine C
5-Ribosyluracil
β-Pseudouridine
Pseudouridine
β-D-Pseudouridine
ψ-Uridine
5-(β-D-Ribofuranosyl)uracil
NSC 162405
1: PN: WO2017201317 SEQID: 1 claimed DNA
Identifiers:
SMILES:
OC[C@H]1O[C@@H](c2cnc(O)nc2O)[C@H](O)[C@@H]1O
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
Key Properties
Melting Point
222 °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 | 244.20 g/mol | CAS Common Chemistry |
| 244.20300000000003 g/mol | RDKit | |
| 244.069536104 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 |
| LogP | -1.9582000000000004 | RDKit |
| Molar Refractivity | 52.07500000000003 | RDKit |
