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Molecule
N1-Methylpseudouridine
CAS: 13860-38-3 · C10H14N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13860-38-3
- Molecular Formula
- C10H14N2O6
- Molecular Mass
- 258.23 g/mol
Identifiers
CAS Registry Number
13860-38-3
SMILES
Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)nc1=O
InChI Key
UVBYMVOUBXYSFV-XUTVFYLZSA-N
InChI
InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1
Names and Synonyms
- N1-Methylpseudouridine Synonym
- 2,4(1H,3H)-Pyrimidinedione, 1-methyl-5-β-D-ribofuranosyl- Synonym
- Uracil, 1-methyl-5-β-D-ribofuranosyl- Synonym
- 1-Methyl-5-β-D-ribofuranosyl-2,4(1H,3H)-pyrimidinedione Synonym
- 1-Methylpseudouridine Synonym
- U 50228 Synonym
- NSC 240023 Synonym
- N1-Methylpseudouridine Synonym
- 2: PN: WO2017201317 SEQID: 2 claimed DNA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.23 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/N1-Methylpseudouridine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)N(C=C1C2OC(CO)C(O)C2O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVBYMVOUBXYSFV-XUTVFYLZSA-N | CAS Common Chemistry |
| Name | 1-Methylpseudouridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.04000000000002 Ų | RDKit |
| 125.04 Ų | RDKit | |
| 131.58 Ų | chempirical lib | |
| LogP | -2.3600999999999996 | RDKit |
| -2.3601 | RDKit | |
| Molar Refractivity | 57.85620000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 258.085186168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 258.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O6.
