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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Aicar, Nsc 105823, Schembl2619704, Akos030228468, 5-amino-1-((2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1h-imidazole-4-carboxamide

Molecular Formula

C₉H₁₄N₄O₅

Molecular Weight

258.23 g/mol

InChI Key

RTRQQBHATOEIAF-DTUHVUQASA-N

AICAR is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

1 2D Structure

Acadesine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide

2.1.2 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

2.1.3 InChI Key

RTRQQBHATOEIAF-DTUHVUQASA-N

2.1.4 Canonical SMILES

C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N

2.1.5 Isomeric SMILES

C1=NC(=C(N1[C@H]2[C@H](C([C@H](O2)CO)O)O)N)C(=O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-carboxy-5-aminoimidazole Ribotide

2. 5'-phosphoribosyl-5-amino-4-imidazolecarboxamide

3. 5-amino-1-beta-d-ribofuranosylimidazole-4-carboxamide Monophosphate

4. 5-amino-4-imidazolecarboxamide Ribofuranoside 5'-monophosphate

5. Aica Ribonucleotide

6. Aica Ribonucleotide, (d-ribofuranosyl)-isomer

7. Aicar

8. Aicariboside 5'-monophosphate

9. Aminoimidazole Carboxamide Ribonucleotide

10. Z-nucleotide

11. Zmp

2.2.2 Depositor-Supplied Synonyms

1. Aicar

2. Nsc 105823

3. Schembl2619704

4. Akos030228468

5. 5-amino-1-((2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1h-imidazole-4-carboxamide

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄N₄O₅
Molecular Weight	258.23 g/mol
XLogP3	-2.2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	258.09641956 g/mol
Monoisotopic Mass	258.09641956 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	330
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1