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Molecule
Isoguanosine
CAS: 1818-71-9 · C10H13N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1818-71-9
- Molecular Formula
- C10H13N5O5
- Molecular Mass
- 283.24 g/mol
Identifiers
CAS Registry Number
1818-71-9
SMILES
Nc1nc(O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
MIKUYHXYGGJMLM-UUOKFMHZSA-N
InChI
InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
Names and Synonyms
- Isoguanosine Synonym
- Adenosine, 2,3-dihydro-2-oxo- Synonym
- Isoguanosine Synonym
- Adenosine, 1,2-dihydro-2-oxo- Synonym
- 9H-Purin-2-ol, 6-amino-9-Β-D-ribofuranosyl- Synonym
- 2,3-Dihydro-2-oxoadenosine Synonym
- Crotonoside Synonym
- 9-β-D-Ribofuranosylisoguanine Synonym
- Isoguanine riboside Synonym
- 2-Hydroxyadenosine Synonym
- Crotonosid Synonym
- NSC 12161 Synonym
- 6-Amino-9[(1′-D-2′-ribofuranosyl)-4-hydroxy-5-(hydroxymethyl)-oxolan-2-yl]-1H-purin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.24 g/mol | CAS Common Chemistry |
| 283.244 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIKUYHXYGGJMLM-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | 237-241 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Isoguanosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 159.76999999999998 Ų | RDKit |
| 159.77 Ų | RDKit | |
| 156.26 Ų | chempirical lib | |
| LogP | -2.2744000000000004 | RDKit |
| -2.2744 | RDKit | |
| Molar Refractivity | 64.40960000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 283.091668516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
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MW = 283.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N5O5.
