(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol

C9H13N3O6S — CID 101124387

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol
SMILESO=[N+]([O-])c1nccn1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H13N3O6S/c13-3-4-5(14)6(15)7(16)8(19-4)11-2-1-10-9(11)12(17)18/h1-2,4-8,13-16H,3H2/t4-,5-,6+,7-,8-/m1/s1
InChIKeySARVCNHVZPATAT-JAJWTYFOSA-N
MW291.29 g/mol
LogP-1.52
Rot. Bonds3

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol (PubChem CID 101124387) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol
PubChem CID101124387
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol
SMILESO=[N+]([O-])c1nccn1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H13N3O6S/c13-3-4-5(14)6(15)7(16)8(19-4)11-2-1-10-9(11)12(17)18/h1-2,4-8,13-16H,3H2/t4-,5-,6+,7-,8-/m1/s1
InChIKeySARVCNHVZPATAT-JAJWTYFOSA-N
XLogP-1.52
TPSA141.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
CID 134862484
(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
CID 10800374
(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
CID 71449630
cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol
CID 10354832
(2R,3R,4R,5R)-5-(125I)iodo-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
CID 10498238
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol
CID 101235214
(2R,3S,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 155736142
1-ethyl-2-nitroimidazole
CID 19802537
1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 165408869
[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
CID 56648421
(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol
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(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol (CID 101124387) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol is O=[N+]([O-])c1nccn1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol?
The InChIKey is SARVCNHVZPATAT-JAJWTYFOSA-N. The full InChI is InChI=1S/C9H13N3O6S/c13-3-4-5(14)6(15)7(16)8(19-4)11-2-1-10-9(11)12(17)18/h1-2,4-8,13-16H,3H2/t4-,5-,6+,7-,8-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol has a molecular weight of 291.29 g/mol, XLogP of -1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol is sourced from PubChem (CID 101124387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).