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

C13H14N2O6 — CID 67175144

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1cccc2[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc12
InChIInChI=1S/C13H14N2O6/c16-5-10-11(17)12(18)13(21-10)8-4-6-7(14-8)2-1-3-9(6)15(19)20/h1-4,10-14,16-18H,5H2/t10-,11-,12-,13+/m1/s1
InChIKeyAMXKUNSJBWRQQX-LPWJVIDDSA-N
MW294.26 g/mol
LogP0.23
Rot. Bonds3

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

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol (PubChem CID 67175144) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol
PubChem CID67175144
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1cccc2[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc12
InChIInChI=1S/C13H14N2O6/c16-5-10-11(17)12(18)13(21-10)8-4-6-7(14-8)2-1-3-9(6)15(19)20/h1-4,10-14,16-18H,5H2/t10-,11-,12-,13+/m1/s1
InChIKeyAMXKUNSJBWRQQX-LPWJVIDDSA-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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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-indol-2-yl)oxolane-3,4-diol
CID 11736785
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol
CID 142547181
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol
CID 90014729
2-ethyl-4-nitro-1H-indole
CID 13047994
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol
CID 69486201
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
CID 100936426
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154315682
(2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
CID 11639205
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943
4-nitro-2-phenyl-1H-indole
CID 14960157

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol (CID 67175144) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol is O=[N+]([O-])c1cccc2[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc12.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol?
The InChIKey is AMXKUNSJBWRQQX-LPWJVIDDSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-5-10-11(17)12(18)13(21-10)8-4-6-7(14-8)2-1-3-9(6)15(19)20/h1-4,10-14,16-18H,5H2/t10-,11-,12-,13+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-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,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol is sourced from PubChem (CID 67175144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).