(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol

C22H31N3O5 — CID 118719917

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C22H31N3O5/c26-13-19-21(28)22(29)20(27)12-25(19)8-2-1-3-9-30-14-16-4-6-17(7-5-16)18-10-23-15-24-11-18/h4-7,10-11,15,19-22,26-29H,1-3,8-9,12-14H2/t19-,20+,21-,22-/m1/s1
InChIKeyZHWSUXPSLGCZQT-CIAFKFPVSA-N
MW417.51 g/mol
LogP0.59
Rot. Bonds10

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 118719917) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
PubChem CID118719917
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C22H31N3O5/c26-13-19-21(28)22(29)20(27)12-25(19)8-2-1-3-9-30-14-16-4-6-17(7-5-16)18-10-23-15-24-11-18/h4-7,10-11,15,19-22,26-29H,1-3,8-9,12-14H2/t19-,20+,21-,22-/m1/s1
InChIKeyZHWSUXPSLGCZQT-CIAFKFPVSA-N
XLogP0.59
TPSA119.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118719902
(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411139
2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 123502349
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118720306
(2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411092
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411149
(2R,3S,4R,5S)-1-[5-[(3-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;bis((2R,3S,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol);(2R,3S,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(3-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 161473794
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol
CID 166625089
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol;(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol;(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(3-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol;methane
CID 159251998
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol (CID 118719917) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cncnc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is ZHWSUXPSLGCZQT-CIAFKFPVSA-N. The full InChI is InChI=1S/C22H31N3O5/c26-13-19-21(28)22(29)20(27)12-25(19)8-2-1-3-9-30-14-16-4-6-17(7-5-16)18-10-23-15-24-11-18/h4-7,10-11,15,19-22,26-29H,1-3,8-9,12-14H2/t19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 417.51 g/mol, XLogP of 0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118719917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).