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Molecule
Diquafosol
CAS: 59985-21-6 · C18H26N4O23P4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59985-21-6
- Molecular Formula
- C18H26N4O23P4
- Molecular Mass
- 790.31 g/mol
Identifiers
CAS Registry Number
59985-21-6
SMILES
O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChI Key
NMLMACJWHPHKGR-NCOIDOBVSA-N
InChI
InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
Names and Synonyms
- Diquafosol Synonym
- Uridine 5′-(pentahydrogen tetraphosphate), P′′′→5′-ester with uridine Synonym
- P1,P4-Diuridine 5′-tetraphosphate Synonym
- Diquafosol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 790.31 g/mol | CAS Common Chemistry |
| 790.3070000000002 g/mol | RDKit | |
| 790.307 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diquafosol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N4C=CC(=O)NC4=O)C(O)C3O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMLMACJWHPHKGR-NCOIDOBVSA-N | CAS Common Chemistry |
| Name | Diquafosol | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 23 | RDKit |
| 21 | RDKit | |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 404.97 Ų | RDKit |
| LogP | -3.3655999999999993 | RDKit |
| -3.3656 | RDKit | |
| Molar Refractivity | 146.63099999999991 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 789.993829612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 790.31 g/mol. Edit any field — others recompute live.
