Back to Search
Aicar
CAS: 2627-69-2 | C9H14N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2627-69-2
Molecular Formula:
C9H14N4O5
Molecular Mass:
258.23 g/mol
Names and Synonyms:
Aicar
1H-Imidazole-4-carboxamide, 5-amino-1-β-D-ribofuranosyl-
Imidazole-4-carboxamide, 5-amino-1-β-D-ribofuranosyl-
5-Amino-1-β-D-ribofuranosyl-1H-imidazole-4-carboxamide
5-Amino-1-ribosyl-4-imidazolecarboxamide
5-Amino-4-imidazolecarboxamide ribofuranoside
1-β-D-Ribofuranosyl-5-amino-4-imidazolecarboxamide
5-Amino-4-imidazolecarboxamide riboside
5-Amino-1-β-D-ribofuranosylimidazole-4-carboxamide
1-Ribosyl-4-carboxamido-5-aminoimidazole
AICA-Riboside
AIC-Riboside
AICAr
Acadesine
Arasine
GP 1-110
5-Aminoimidazole-4-carboxamide 1-(β-D-ribofuranoside)
NSC 105823
Acadra
5-Aminoimidazole-4-carboxamid-1-β-D-ribofuranoside
Identifiers:
SMILES:
N=C(O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N
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
Key Properties
Melting Point
213 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.23 g/mol | CAS Common Chemistry |
| 258.23400000000004 g/mol | RDKit | |
| 258.09641954800003 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 157.84 Ų | RDKit |
| LogP | -2.03983 | RDKit |
| Molar Refractivity | 59.10630000000002 | RDKit |
