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Aica Ribonucleotide
CAS: 3031-94-5 | C9H15N4O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3031-94-5
Molecular Formula:
C9H15N4O8P
Molecular Mass:
338.21 g/mol
Names and Synonyms:
Aica Ribonucleotide
1H-Imidazole-4-carboxamide, 5-amino-1-(5-O-phosphono-β-D-ribofuranosyl)-
Imidazole-4-carboxamide, 5-amino-1-β-D-ribofuranosyl-, 5′-(dihydrogen phosphate)
Imidazole-4-carboxamide, 5-amino-1-β-D-ribofuranosyl-, 5′-phosphate
5-Amino-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazole-4-carboxamide
AICAR
5-Amino-1-(5′-phosphofuranoribosyl)-4-imidazolecarboxamide
5-Amino-1β-D-ribofuranosylimidazole-4-carboxamide 5′-phosphate
5′-Phospho-β-D-ribosyl-5-amino-4-imidazolecarboxamide
5-Amino-4-imidazolecarboxamide ribotide
5-Amino-4-imidazolecarboxamide ribonucleoside 5′-monophosphate
5′-Phosphoribosyl-5-amino-4-imidazolecarboxamide
5-Amino-4-imidazolecarboxamide ribonucleotide
ZMP
Aminoimidazolecarboxamide ribonucleotide
AICA-Ribonucleotide
AICA Ribotide
5-Amino-4-imidazolecarboxamide riboside 5′-monophosphate
Acadesine 5′-monophosphate
NSC 283955
NSC 292227
(2R,3 S,4R,5R)-5-(4-Carbam0yl-5-aminoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yljmethyl dihydrogen phosphate
5-Aminoimidazole-4-carboxamide ribonucleotide
5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5′-monophosphate
AICAR (5-Aminoimidazole-4-carboxamide-1-β-D-ribofuranosyl 5′-monophosphate)
ZMP (alarmone)
Identifiers:
SMILES:
N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
InChI:
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
Key Properties
Melting Point
198-202 °C (decomp) @ Solvent: Water, Ethanol
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 | 338.21 g/mol | CAS Common Chemistry |
| 338.213 g/mol | RDKit | |
| 338.06275007000005 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/AICA_ribonucleotide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C=1N=CN(C1N)C2OC(COP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NOTGFIUVDGNKRI-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | 198-202 °C (decomp) @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | AICA Ribotide | CAS Common Chemistry |
| AICA ribonucleotide | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 204.37 Ų | RDKit |
| LogP | -1.9228300000000007 | RDKit |
| Molar Refractivity | 70.01660000000001 | RDKit |
