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Molecule
2′,3′-O-(1-Methylethylidene)Inosine
CAS: 2140-11-6 · C13H16N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2140-11-6
- Molecular Formula
- C13H16N4O5
- Molecular Mass
- 308.29 g/mol
Identifiers
CAS Registry Number
2140-11-6
SMILES
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(O)ncnc21
InChI Key
LIEKLUBCIPVWQD-WOUKDFQISA-N
InChI
InChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/t6-,8-,9-,12-/m1/s1
Names and Synonyms
- 2′,3′-O-(1-Methylethylidene)Inosine Synonym
- Inosine, 2′,3′-O-(1-methylethylidene)- Synonym
- Inosine, 2′,3′-O-isopropylidene- Synonym
- Furo[3,4-d]-1,3-dioxole, inosine deriv. Synonym
- 2′,3′-O-(1-Methylethylidene)inosine Synonym
- 2′,3′-O-Isopropylideneinosine Synonym
- 2′,3′-Isopropylideneinosine Synonym
- NSC 29925 Synonym
- Chembridge 5141597 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.29 g/mol | CAS Common Chemistry |
| 308.29400000000004 g/mol | RDKit | |
| 308.294 g/mol | RDKit | |
| 309.302 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CNC2=C1N=CN2C3OC(CO)C4OC(OC34)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/t6-,8-,9-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LIEKLUBCIPVWQD-WOUKDFQISA-N | CAS Common Chemistry |
| Melting Point | 271-276 °C | CAS Common Chemistry |
| Name | 2′,3′-O-(1-Methylethylidene)inosine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.75000000000001 Ų | RDKit |
| 111.75 Ų | RDKit | |
| 117.23 Ų | chempirical lib | |
| LogP | -0.058300000000000796 | RDKit |
| -0.0583 | RDKit | |
| Molar Refractivity | 71.80860000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| Exact Mass | 308.112069612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
|---|
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 = 308.29 g/mol. Edit any field — others recompute live.
