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Molecule
Aicar
CAS: 2627-69-2 · C9H14N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2627-69-2
- Molecular Formula
- C9H14N4O5
- Molecular Mass
- 258.23 g/mol
Identifiers
CAS Registry Number
2627-69-2
SMILES
N=C(O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N
InChI Key
RTRQQBHATOEIAF-UUOKFMHZSA-N
InChI
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
Names and Synonyms
- Aicar Synonym
- 1H-Imidazole-4-carboxamide, 5-amino-1-β-D-ribofuranosyl- Synonym
- Imidazole-4-carboxamide, 5-amino-1-β-D-ribofuranosyl- Synonym
- 5-Amino-1-β-D-ribofuranosyl-1H-imidazole-4-carboxamide Synonym
- 5-Amino-1-ribosyl-4-imidazolecarboxamide Synonym
- 5-Amino-4-imidazolecarboxamide ribofuranoside Synonym
- 1-β-D-Ribofuranosyl-5-amino-4-imidazolecarboxamide Synonym
- 5-Amino-4-imidazolecarboxamide riboside Synonym
- 5-Amino-1-β-D-ribofuranosylimidazole-4-carboxamide Synonym
- 1-Ribosyl-4-carboxamido-5-aminoimidazole Synonym
- AICA-Riboside Synonym
- AIC-Riboside Synonym
- AICAr Synonym
- Acadesine Synonym
- Arasine Synonym
- GP 1-110 Synonym
- 5-Aminoimidazole-4-carboxamide 1-(β-D-ribofuranoside) Synonym
- NSC 105823 Synonym
- Acadra Synonym
- 5-Aminoimidazole-4-carboxamid-1-β-D-ribofuranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.23 g/mol | CAS Common Chemistry |
| 258.23400000000004 g/mol | RDKit | |
| 258.234 g/mol | RDKit | |
| 259.242 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1N=CN(C1N)C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RTRQQBHATOEIAF-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | 213 °C (decomp) | CAS Common Chemistry |
| Name | AICAr | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 157.84 Ų | RDKit |
| 152.53 Ų | chempirical lib | |
| LogP | -2.03983 | RDKit |
| -2.0398 | RDKit | |
| Molar Refractivity | 59.10630000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| Exact Mass | 258.09641954800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 258.23 g/mol. Edit any field — others recompute live.
