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Molecule
2′,3′-O-Isopropylideneadenosine
CAS: 362-75-4 · C13H17N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 362-75-4
- Molecular Formula
- C13H17N5O4
- Molecular Mass
- 307.31 g/mol
Identifiers
CAS Registry Number
362-75-4
SMILES
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21
InChI Key
LCCLUOXEZAHUNS-WOUKDFQISA-N
InChI
InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
Names and Synonyms
- 2′,3′-O-Isopropylideneadenosine Systematic Name
- Adenosine, 2′,3′-O-(1-methylethylidene)- Synonym
- Adenosine, 2′,3′-O-isopropylidene- Synonym
- Furo[3,4-d]-1,3-dioxole, adenosine deriv. Synonym
- 2′,3′-O-(1-Methylethylidene)adenosine Synonym
- 2′,3′-O-Isopropylideneadenosine Synonym
- 2′,3′-Isopropylideneadenosine Synonym
- NSC 29413 Synonym
- 26: PN: US20070161007 PAGE: 25 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.31 g/mol | CAS Common Chemistry |
| 308.318 g/mol | chempirical lib | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)N)C4OC(OC14)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCCLUOXEZAHUNS-WOUKDFQISA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 2′,3′-O-Isopropylideneadenosine | 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 | 117.54 Ų | RDKit |
| 123.02 Ų | chempirical lib | |
| LogP | -0.18170000000000014 | RDKit |
| -0.1817 | RDKit | |
| Molar Refractivity | 74.55620000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| Exact Mass | 307.12805402400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 307.31 g/mol. Edit any field — others recompute live.
