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Molecule
Uridine 5′-(Trihydrogen Diphosphate), P′-Α-D-Glucopyranosyl Ester, Sodium Salt (1:2)
CAS: 28053-08-9 · C15H24N2Na2O17P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28053-08-9
- Molecular Formula
- C15H24N2Na2O17P2
- Molecular Mass
- 612.28 g/mol
Identifiers
CAS Registry Number
28053-08-9
SMILES
O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na].[Na]
InChI Key
ZIEBASYWDSMHND-QBNUFUENSA-N
InChI
InChI=1S/C15H24N2O17P2.2Na/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25);;/t5-,6-,8-,9-,10+,11-,12-,13-,14-;;/m1../s1
Names and Synonyms
- Uridine 5′-(Trihydrogen Diphosphate), P′-Α-D-Glucopyranosyl Ester, Sodium Salt (1:2) Systematic Name
- Uridine 5′-(trihydrogen diphosphate), P′-α-D-glucopyranosyl ester, sodium salt (1:2) Synonym
- Uridine 5′-(trihydrogen pyrophosphate), mono-α-D-glucopyranosyl ester, disodium salt Synonym
- Uridine 5′-(trihydrogen diphosphate), P′-α-D-glucopyranosyl ester, disodium salt Synonym
- Disodium UDP-glucose Synonym
- Disodium uridine diphosphoglucose Synonym
- Uridine 5′-diphosphoglucose disodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 612.28 g/mol | CAS Common Chemistry |
| 612.2820000000003 g/mol | RDKit | |
| 612.282 g/mol | RDKit | |
| 614.298 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O17P2.2Na/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25);;/t5-,6-,8-,9-,10+,11-,12-,13-,14-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIEBASYWDSMHND-QBNUFUENSA-N | CAS Common Chemistry |
| Name | Uridine 5′-(trihydrogen diphosphate), P′-α-D-glucopyranosyl ester, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| 16 | RDKit | |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 297.25 Ų | RDKit |
| LogP | -5.142999999999993 | RDKit |
| -5.143 | RDKit | |
| Molar Refractivity | 119.13320000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 612.0345591279998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 612.28 g/mol. Edit any field — others recompute live.
