(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol

C21H28N2O6 — CID 10621239

IUPAC(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol
SMILESC[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2nnc(-c3ccccc3)o2)[C@H](O)[C@@H]1O)[C@H](C)O
InChIInChI=1S/C21H28N2O6/c1-11(12(2)24)20-16(28-20)8-14-10-27-15(19(26)18(14)25)9-17-22-23-21(29-17)13-6-4-3-5-7-13/h3-7,11-12,14-16,18-20,24-26H,8-10H2,1-2H3/t11-,12-,14-,15-,16-,18+,19-,20-/m0/s1
InChIKeyQJMNHMDXWLXDFS-UBPFNZRSSA-N
MW404.46 g/mol
LogP1.19
Rot. Bonds7

About (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol

(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol (PubChem CID 10621239) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol
PubChem CID10621239
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol
SMILESC[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2nnc(-c3ccccc3)o2)[C@H](O)[C@@H]1O)[C@H](C)O
InChIInChI=1S/C21H28N2O6/c1-11(12(2)24)20-16(28-20)8-14-10-27-15(19(26)18(14)25)9-17-22-23-21(29-17)13-6-4-3-5-7-13/h3-7,11-12,14-16,18-20,24-26H,8-10H2,1-2H3/t11-,12-,14-,15-,16-,18+,19-,20-/m0/s1
InChIKeyQJMNHMDXWLXDFS-UBPFNZRSSA-N
XLogP1.19
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
CID 45267421
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
CID 45270007
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
CID 45270837
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol
CID 45272548
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol
CID 45273417
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]oxane-3,4,5-triol
CID 136123479
(2R)-3,3-dimethyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-butanol
CID 60007493
(2R,3S,4R,5S,6R)-2-[2-fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89815152
(2R,3S,4R,5S,6R)-2-[3-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89815418
2-[3-[3-Fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 123415200
2-[3-[3-Fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123595353
2-[2-Fluoro-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123788863

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol (CID 10621239) is (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol is C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2nnc(-c3ccccc3)o2)[C@H](O)[C@@H]1O)[C@H](C)O.
What is the InChIKey of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol?
The InChIKey is QJMNHMDXWLXDFS-UBPFNZRSSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-11(12(2)24)20-16(28-20)8-14-10-27-15(19(26)18(14)25)9-17-22-23-21(29-17)13-6-4-3-5-7-13/h3-7,11-12,14-16,18-20,24-26H,8-10H2,1-2H3/t11-,12-,14-,15-,16-,18+,19-,20-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol?
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol has a molecular weight of 404.46 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol is sourced from PubChem (CID 10621239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).