(2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C20H32N4O4 — CID 54589810

IUPAC(2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C20H32N4O4/c25-10-16-18(27)19(28)17(26)9-23(16)7-15-8-24(22-21-15)11-20-4-12-1-13(5-20)3-14(2-12)6-20/h8,12-14,16-19,25-28H,1-7,9-11H2/t12?,13?,14?,16-,17+,18-,19-,20?/m1/s1
InChIKeyMSOUCBBDNBJRTC-RCJNMEOKSA-N
MW392.50 g/mol
LogP-0.25
Rot. Bonds5

About (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 54589810) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID54589810
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name(2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C20H32N4O4/c25-10-16-18(27)19(28)17(26)9-23(16)7-15-8-24(22-21-15)11-20-4-12-1-13(5-20)3-14(2-12)6-20/h8,12-14,16-19,25-28H,1-7,9-11H2/t12?,13?,14?,16-,17+,18-,19-,20?/m1/s1
InChIKeyMSOUCBBDNBJRTC-RCJNMEOKSA-N
XLogP-0.25
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 54589810) is (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1cn(CC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is MSOUCBBDNBJRTC-RCJNMEOKSA-N. The full InChI is InChI=1S/C20H32N4O4/c25-10-16-18(27)19(28)17(26)9-23(16)7-15-8-24(22-21-15)11-20-4-12-1-13(5-20)3-14(2-12)6-20/h8,12-14,16-19,25-28H,1-7,9-11H2/t12?,13?,14?,16-,17+,18-,19-,20?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 392.50 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[[1-(1-adamantylmethyl)triazol-4-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 54589810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).