(2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol

C17H19N3O6 — CID 160877588

IUPAC(2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@H](Oc2cc(/C=N\O)nc(-c3ccccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19N3O6/c1-9-14(21)15(22)16(23)17(25-9)26-11-6-10(8-19-24)20-13(7-11)12-4-2-3-5-18-12/h2-9,14-17,21-24H,1H3/b19-8-/t9-,14-,15+,16-,17-/m1/s1
InChIKeyQNRNYYHURAVNQY-WUWRVPTASA-N
MW361.35 g/mol
LogP0.16
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 160877588) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID160877588
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name(2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@H](Oc2cc(/C=N\O)nc(-c3ccccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19N3O6/c1-9-14(21)15(22)16(23)17(25-9)26-11-6-10(8-19-24)20-13(7-11)12-4-2-3-5-18-12/h2-9,14-17,21-24H,1H3/b19-8-/t9-,14-,15+,16-,17-/m1/s1
InChIKeyQNRNYYHURAVNQY-WUWRVPTASA-N
XLogP0.16
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol (CID 160877588) is (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol is C[C@H]1O[C@H](Oc2cc(/C=N\O)nc(-c3ccccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol?
The InChIKey is QNRNYYHURAVNQY-WUWRVPTASA-N. The full InChI is InChI=1S/C17H19N3O6/c1-9-14(21)15(22)16(23)17(25-9)26-11-6-10(8-19-24)20-13(7-11)12-4-2-3-5-18-12/h2-9,14-17,21-24H,1H3/b19-8-/t9-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 361.35 g/mol, XLogP of 0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-yl-4-pyridinyl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 160877588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).