(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol

C10H13NO9 — CID 10424348

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1
InChIInChI=1S/C10H13NO9/c12-3-4-7(13)8(14)9(15)10(18-4)20-6-2-1-5(19-6)11(16)17/h1-2,4,7-10,12-15H,3H2/t4-,7-,8+,9-,10+/m1/s1
InChIKeyHSBCZWPKFSLEKR-WJJJPAAKSA-N
MW291.21 g/mol
LogP-1.63
Rot. Bonds4

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol (PubChem CID 10424348) has the molecular formula C10H13NO9 and a molecular weight of 291.21 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol
PubChem CID10424348
Molecular FormulaC10H13NO9
Molecular Weight291.21 g/mol
Exact Mass291.06
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1
InChIInChI=1S/C10H13NO9/c12-3-4-7(13)8(14)9(15)10(18-4)20-6-2-1-5(19-6)11(16)17/h1-2,4,7-10,12-15H,3H2/t4-,7-,8+,9-,10+/m1/s1
InChIKeyHSBCZWPKFSLEKR-WJJJPAAKSA-N
XLogP-1.63
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 5-1.63
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,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 118297332
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
CID 71430889
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082322
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18651653

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol (CID 10424348) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol is O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol?
The InChIKey is HSBCZWPKFSLEKR-WJJJPAAKSA-N. The full InChI is InChI=1S/C10H13NO9/c12-3-4-7(13)8(14)9(15)10(18-4)20-6-2-1-5(19-6)11(16)17/h1-2,4,7-10,12-15H,3H2/t4-,7-,8+,9-,10+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol has a molecular weight of 291.21 g/mol, XLogP of -1.63, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 10424348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).