(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol

C19H36N4O5 — CID 134817506

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol
SMILESCOCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
InChIInChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyXGVWMUFCIMYWGD-FCGDIQPGSA-N
MW400.52 g/mol
LogP-0.09
Rot. Bonds13

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol (PubChem CID 134817506) has the molecular formula C19H36N4O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol
PubChem CID134817506
Molecular FormulaC19H36N4O5
Molecular Weight400.52 g/mol
Exact Mass400.27
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol
SMILESCOCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
InChIInChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyXGVWMUFCIMYWGD-FCGDIQPGSA-N
XLogP-0.09
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol (CID 134817506) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol is COCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol?
The InChIKey is XGVWMUFCIMYWGD-FCGDIQPGSA-N. The full InChI is InChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol has a molecular weight of 400.52 g/mol, XLogP of -0.09, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)triazol-1-yl]nonyl]piperidine-3,4,5-triol is sourced from PubChem (CID 134817506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).