[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate

C12H15N3O8 — CID 56648421

IUPAC[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H]1n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O8/c1-6(17)21-9-8(5-16)23-11(10(9)22-7(2)18)14-4-3-13-12(14)15(19)20/h3-4,8-11,16H,5H2,1-2H3/t8-,9-,10-,11+/m1/s1
InChIKeyFIXNLVKJBGADJW-DBIOUOCHSA-N
MW329.27 g/mol
LogP-0.46
Rot. Bonds5

About [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate

[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate (PubChem CID 56648421) has the molecular formula C12H15N3O8 and a molecular weight of 329.27 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
PubChem CID56648421
Molecular FormulaC12H15N3O8
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H]1n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O8/c1-6(17)21-9-8(5-16)23-11(10(9)22-7(2)18)14-4-3-13-12(14)15(19)20/h3-4,8-11,16H,5H2,1-2H3/t8-,9-,10-,11+/m1/s1
InChIKeyFIXNLVKJBGADJW-DBIOUOCHSA-N
XLogP-0.46
TPSA143.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate
CID 155606170
(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
CID 134862484
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate
CID 102250450
(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
CID 71449630
(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
CID 10800374
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol
CID 101235214
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate
CID 46829955
4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid
CID 11049201
[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 141145563
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate (CID 56648421) is [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H]1n1ccnc1[N+](=O)[O-].
What is the InChIKey of [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate?
The InChIKey is FIXNLVKJBGADJW-DBIOUOCHSA-N. The full InChI is InChI=1S/C12H15N3O8/c1-6(17)21-9-8(5-16)23-11(10(9)22-7(2)18)14-4-3-13-12(14)15(19)20/h3-4,8-11,16H,5H2,1-2H3/t8-,9-,10-,11+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate has a molecular weight of 329.27 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 56648421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).