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Molecule
Aica Ribonucleotide
CAS: 3031-94-5 · C9H15N4O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3031-94-5
- Molecular Formula
- C9H15N4O8P
- Molecular Mass
- 338.21 g/mol
Identifiers
CAS Registry Number
3031-94-5
SMILES
N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
InChI Key
NOTGFIUVDGNKRI-UUOKFMHZSA-N
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
Names and Synonyms
- Aica Ribonucleotide Synonym
- 1H-Imidazole-4-carboxamide, 5-amino-1-(5-O-phosphono-β-D-ribofuranosyl)- Synonym
- Imidazole-4-carboxamide, 5-amino-1-β-D-ribofuranosyl-, 5′-(dihydrogen phosphate) Synonym
- Imidazole-4-carboxamide, 5-amino-1-β-D-ribofuranosyl-, 5′-phosphate Synonym
- 5-Amino-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazole-4-carboxamide Synonym
- AICAR Synonym
- 5-Amino-1-(5′-phosphofuranoribosyl)-4-imidazolecarboxamide Synonym
- 5-Amino-1β-D-ribofuranosylimidazole-4-carboxamide 5′-phosphate Synonym
- 5′-Phospho-β-D-ribosyl-5-amino-4-imidazolecarboxamide Synonym
- 5-Amino-4-imidazolecarboxamide ribotide Synonym
- 5-Amino-4-imidazolecarboxamide ribonucleoside 5′-monophosphate Synonym
- 5′-Phosphoribosyl-5-amino-4-imidazolecarboxamide Synonym
- 5-Amino-4-imidazolecarboxamide ribonucleotide Synonym
- ZMP Synonym
- Aminoimidazolecarboxamide ribonucleotide Synonym
- AICA-Ribonucleotide Synonym
- AICA Ribotide Synonym
- 5-Amino-4-imidazolecarboxamide riboside 5′-monophosphate Synonym
- Acadesine 5′-monophosphate Synonym
- NSC 283955 Synonym
- NSC 292227 Synonym
- (2R,3 S,4R,5R)-5-(4-Carbam0yl-5-aminoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yljmethyl dihydrogen phosphate Synonym
- 5-Aminoimidazole-4-carboxamide ribonucleotide Synonym
- 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5′-monophosphate Synonym
- AICAR (5-Aminoimidazole-4-carboxamide-1-β-D-ribofuranosyl 5′-monophosphate) Synonym
- ZMP (alarmone) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.21 g/mol | CAS Common Chemistry |
| 338.213 g/mol | RDKit | |
| 339.221 g/mol | chempirical lib | |
| 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 |
| 8 | RDKit | |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 204.37 Ų | RDKit |
| 212.65 Ų | chempirical lib | |
| LogP | -1.9228300000000007 | RDKit |
| -1.9228 | RDKit | |
| Molar Refractivity | 70.01660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| Exact Mass | 338.06275007000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 338.21 g/mol. Edit any field — others recompute live.
