(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol

C22H19NO8 — CID 71430889

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc2ccc3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc4ccc1c2c43
InChIInChI=1S/C22H19NO8/c24-9-16-19(25)20(26)21(27)22(31-16)30-15-8-4-11-1-5-12-14(23(28)29)7-3-10-2-6-13(15)18(11)17(10)12/h1-8,16,19-22,24-27H,9H2/t16-,19+,20+,21-,22-/m1/s1
InChIKeyNJHOPXVNTUWAOM-WIXLDOGYSA-N
MW425.39 g/mol
LogP1.67
Rot. Bonds4

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

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol (PubChem CID 71430889) has the molecular formula C22H19NO8 and a molecular weight of 425.39 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
PubChem CID71430889
Molecular FormulaC22H19NO8
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc2ccc3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc4ccc1c2c43
InChIInChI=1S/C22H19NO8/c24-9-16-19(25)20(26)21(27)22(31-16)30-15-8-4-11-1-5-12-14(23(28)29)7-3-10-2-6-13(15)18(11)17(10)12/h1-8,16,19-22,24-27H,9H2/t16-,19+,20+,21-,22-/m1/s1
InChIKeyNJHOPXVNTUWAOM-WIXLDOGYSA-N
XLogP1.67
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
CID 123804366
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(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-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one
CID 15101829
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol
CID 10424348
(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
(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
2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 118297332
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol (CID 71430889) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol is O=[N+]([O-])c1ccc2ccc3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc4ccc1c2c43.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol?
The InChIKey is NJHOPXVNTUWAOM-WIXLDOGYSA-N. The full InChI is InChI=1S/C22H19NO8/c24-9-16-19(25)20(26)21(27)22(31-16)30-15-8-4-11-1-5-12-14(23(28)29)7-3-10-2-6-13(15)18(11)17(10)12/h1-8,16,19-22,24-27H,9H2/t16-,19+,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol has a molecular weight of 425.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 71430889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).