(2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C16H30N4O7 — CID 25199150

IUPAC(2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOCCOCCOCc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
InChIInChI=1S/C16H30N4O7/c21-4-5-26-6-7-27-11-12-8-20(18-17-12)3-1-2-19-9-14(23)16(25)15(24)13(19)10-22/h8,13-16,21-25H,1-7,9-11H2/t13-,14+,15-,16-/m1/s1
InChIKeyKYULNEZVVSDZIT-QKPAOTATSA-N
MW390.44 g/mol
LogP-3.05
Rot. Bonds12

About (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 25199150) has the molecular formula C16H30N4O7 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID25199150
Molecular FormulaC16H30N4O7
Molecular Weight390.44 g/mol
Exact Mass390.21
IUPAC Name(2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOCCOCCOCc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
InChIInChI=1S/C16H30N4O7/c21-4-5-26-6-7-27-11-12-8-20(18-17-12)3-1-2-19-9-14(23)16(25)15(24)13(19)10-22/h8,13-16,21-25H,1-7,9-11H2/t13-,14+,15-,16-/m1/s1
InChIKeyKYULNEZVVSDZIT-QKPAOTATSA-N
XLogP-3.05
TPSA153.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 5-3.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 25199150) is (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OCCOCCOCc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1.
What is the InChIKey of (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is KYULNEZVVSDZIT-QKPAOTATSA-N. The full InChI is InChI=1S/C16H30N4O7/c21-4-5-26-6-7-27-11-12-8-20(18-17-12)3-1-2-19-9-14(23)16(25)15(24)13(19)10-22/h8,13-16,21-25H,1-7,9-11H2/t13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 390.44 g/mol, XLogP of -3.05, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[3-[4-[2-(2-hydroxyethoxy)ethoxymethyl]triazol-1-yl]propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 25199150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).