(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol

C13H14N2O6 — CID 69486201

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc2[nH]cc(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1
InChIInChI=1S/C13H14N2O6/c16-5-10-11(17)12(18)13(21-10)8-4-14-9-2-1-6(15(19)20)3-7(8)9/h1-4,10-14,16-18H,5H2/t10-,11-,12-,13?/m1/s1
InChIKeyGUCQGWGWFCFQDF-PFGBXZAXSA-N
MW294.26 g/mol
LogP0.23
Rot. Bonds3

About (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol (PubChem CID 69486201) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol
PubChem CID69486201
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc2[nH]cc(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1
InChIInChI=1S/C13H14N2O6/c16-5-10-11(17)12(18)13(21-10)8-4-14-9-2-1-6(15(19)20)3-7(8)9/h1-4,10-14,16-18H,5H2/t10-,11-,12-,13?/m1/s1
InChIKeyGUCQGWGWFCFQDF-PFGBXZAXSA-N
XLogP0.23
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol (CID 69486201) is (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol is O=[N+]([O-])c1ccc2[nH]cc(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol?
The InChIKey is GUCQGWGWFCFQDF-PFGBXZAXSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-5-10-11(17)12(18)13(21-10)8-4-14-9-2-1-6(15(19)20)3-7(8)9/h1-4,10-14,16-18H,5H2/t10-,11-,12-,13?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol has a molecular weight of 294.26 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol is sourced from PubChem (CID 69486201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).