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Molecule
5-Methyluridine 5′-Triphosphate
CAS: 23198-01-8 · C10H17N2O15P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23198-01-8
- Molecular Formula
- C10H17N2O15P3
- Molecular Mass
- 498.17 g/mol
Identifiers
CAS Registry Number
23198-01-8
SMILES
Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1O
InChI Key
RZCIEJXAILMSQK-JXOAFFINSA-N
InChI
InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
Names and Synonyms
- 5-Methyluridine 5′-Triphosphate Systematic Name
- Uridine 5′-(tetrahydrogen triphosphate), 5-methyl- Synonym
- Uridine, 5-methyl-, 5′-(tetrahydrogen triphosphate) Synonym
- Uridine, 5-methyl-, 5′-triphosphate Synonym
- 5-Methyluridine 5′-(tetrahydrogen triphosphate) Synonym
- Ribothymidine 5′-triphosphate Synonym
- 5-Methyl-UTP Synonym
- 5-Methyluridine 5′-triphosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.17 g/mol | CAS Common Chemistry |
| 498.1670000000001 g/mol | RDKit | |
| 498.167 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RZCIEJXAILMSQK-JXOAFFINSA-N | CAS Common Chemistry |
| Name | 5-Methyluridine 5′-triphosphate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 264.63 Ų | RDKit |
| LogP | -1.7801800000000005 | RDKit |
| -1.7802 | RDKit | |
| Molar Refractivity | 90.6391 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 497.98417773399984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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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.
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MW = 498.17 g/mol. Edit any field — others recompute live.
