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2′,3′,5′-Tri-O-Acetylinosine
CAS: 3181-38-2 | C16H18N4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3181-38-2
- Molecular Formula
- C16H18N4O8
- Molecular Mass
- 394.34 g/mol
Identifiers
CAS Registry Number
3181-38-2
SMILES
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
SFEQTFDQPJQUJM-XNIJJKJLSA-N
InChI
InChI=1S/C16H18N4O8/c1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10-,12-,13-,16-/m1/s1
Names and Synonyms
- 2′,3′,5′-Tri-O-Acetylinosine Systematic Name
- Inosine, 2′,3′,5′-triacetate Synonym
- 2′,3′,5′-Triacetylinosine Synonym
- 2′,3′,5′-Tri-O-acetylinosine Synonym
- NSC 66386 Synonym
- Chembridge 5141605 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.34 g/mol | CAS Common Chemistry |
| 394.3400000000002 g/mol | RDKit | |
| 395.348 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CNC2=C1N=CN2C3OC(COC(=O)C)C(OC(=O)C)C3OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N4O8/c1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10-,12-,13-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SFEQTFDQPJQUJM-XNIJJKJLSA-N | CAS Common Chemistry |
| Melting Point | 241 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2′,3′,5′-Tri-O-acetylinosine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 151.95999999999998 Ų | RDKit |
| 151.96 Ų | RDKit | |
| 157.44 Ų | chempirical lib | |
| LogP | -0.14420000000000033 | RDKit |
| -0.1442 | RDKit | |
| Molar Refractivity | 88.63880000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 394.1124635359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
