(2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one

C22H27F3N4O6S — CID 156636591

IUPAC(2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one
SMILESCC[C@H](O)[C@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C(=O)N1CCC1
InChIInChI=1S/C22H27F3N4O6S/c1-2-14(31)20(21(34)28-4-3-5-28)36-22-19(33)17(18(32)15(9-30)35-22)29-8-13(26-27-29)10-6-11(23)16(25)12(24)7-10/h6-8,14-15,17-20,22,30-33H,2-5,9H2,1H3/t14-,15+,17-,18-,19+,20-,22-/m0/s1
InChIKeyWTUCBCTXQZCURU-HFKHWUNNSA-N
MW532.54 g/mol
LogP0.45
Rot. Bonds8

About (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one

(2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one (PubChem CID 156636591) has the molecular formula C22H27F3N4O6S and a molecular weight of 532.54 g/mol. Its IUPAC name is (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one
PubChem CID156636591
Molecular FormulaC22H27F3N4O6S
Molecular Weight532.54 g/mol
Exact Mass532.16
IUPAC Name(2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one
SMILESCC[C@H](O)[C@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C(=O)N1CCC1
InChIInChI=1S/C22H27F3N4O6S/c1-2-14(31)20(21(34)28-4-3-5-28)36-22-19(33)17(18(32)15(9-30)35-22)29-8-13(26-27-29)10-6-11(23)16(25)12(24)7-10/h6-8,14-15,17-20,22,30-33H,2-5,9H2,1H3/t14-,15+,17-,18-,19+,20-,22-/m0/s1
InChIKeyWTUCBCTXQZCURU-HFKHWUNNSA-N
XLogP0.45
TPSA141.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one?
The IUPAC name of (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one (CID 156636591) is (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one.
What is the SMILES notation for (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one?
The canonical SMILES for (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one is CC[C@H](O)[C@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C(=O)N1CCC1.
What is the InChIKey of (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one?
The InChIKey is WTUCBCTXQZCURU-HFKHWUNNSA-N. The full InChI is InChI=1S/C22H27F3N4O6S/c1-2-14(31)20(21(34)28-4-3-5-28)36-22-19(33)17(18(32)15(9-30)35-22)29-8-13(26-27-29)10-6-11(23)16(25)12(24)7-10/h6-8,14-15,17-20,22,30-33H,2-5,9H2,1H3/t14-,15+,17-,18-,19+,20-,22-/m0/s1.
What are the key properties of (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one?
(2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one has a molecular weight of 532.54 g/mol, XLogP of 0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(azetidin-1-yl)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-hydroxypentan-1-one is sourced from PubChem (CID 156636591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).