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Molecule
2′,3′-Isopropylideneguanosine
CAS: 362-76-5 · C13H17N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 362-76-5
- Molecular Formula
- C13H17N5O5
- Molecular Mass
- 323.31 g/mol
Identifiers
CAS Registry Number
362-76-5
SMILES
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(O)nc(=N)[nH]c21
InChI Key
XKPDAYWPKILAMO-IOSLPCCCSA-N
InChI
InChI=1S/C13H17N5O5/c1-13(2)22-7-5(3-19)21-11(8(7)23-13)18-4-15-6-9(18)16-12(14)17-10(6)20/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,20)/t5-,7-,8-,11-/m1/s1
Names and Synonyms
- 2′,3′-Isopropylideneguanosine Systematic Name
- Guanosine, 2′,3′-O-(1-methylethylidene)- Synonym
- Guanosine, 2′,3′-O-isopropylidene- Synonym
- Furo[3,4-d]-1,3-dioxole, guanosine deriv. Synonym
- 2′,3′-O-(1-Methylethylidene)guanosine Synonym
- Isopropylideneguanosine Synonym
- 2′,3′-O-Isopropylideneguanosine Synonym
- 2′,3′-Isopropylideneguanosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.31 g/mol | CAS Common Chemistry |
| 323.309 g/mol | RDKit | |
| 324.317 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2C3OC(CO)C4OC(OC34)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N5O5/c1-13(2)22-7-5(3-19)21-11(8(7)23-13)18-4-15-6-9(18)16-12(14)17-10(6)20/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,20)/t5-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XKPDAYWPKILAMO-IOSLPCCCSA-N | CAS Common Chemistry |
| Melting Point | 299 °C (decomp) | CAS Common Chemistry |
| Name | 2′,3′-Isopropylideneguanosine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 138.5 Ų | RDKit |
| 128.87 Ų | chempirical lib | |
| LogP | -0.6457300000000004 | RDKit |
| -0.6457 | RDKit | |
| Molar Refractivity | 74.21900000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| Exact Mass | 323.1229686440001 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 = 323.31 g/mol. Edit any field — others recompute live.
