[(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate

C19H16BrF3N4O7S2 — CID 146487569

About [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate

[(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate (PubChem CID 146487569) has the molecular formula C19H16BrF3N4O7S2 and a molecular weight of 613.39 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 146487569
• Molecular Formula: C19H16BrF3N4O7S2
• Molecular Weight: 613.39 g/mol
• Exact Mass: 611.96
• IUPAC Name: [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate
• SMILES: O=S(=O)(O)OC[C@@H]1O[C@@H](S)[C@@H](O)[C@](c2cncc(Br)c2)(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1O
• InChI: InChI=1S/C19H16BrF3N4O7S2/c20-10-3-9(4-24-5-10)19(16(28)14(7-33-36(30,31)32)34-18(35)17(19)29)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-18,28-29,35H,7H2,(H,30,31,32)/t14-,16+,17+,18-,19+/m0/s1
• InChIKey: KVXSDGGVFIBJBB-SXXASDTRSA-N
• XLogP: 1.46
• TPSA: 156.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.39
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate (CID 146487569) is [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate is O=S(=O)(O)OC[C@@H]1O[C@@H](S)[C@@H](O)[C@](c2cncc(Br)c2)(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate?

The InChIKey is KVXSDGGVFIBJBB-SXXASDTRSA-N. The full InChI is InChI=1S/C19H16BrF3N4O7S2/c20-10-3-9(4-24-5-10)19(16(28)14(7-33-36(30,31)32)34-18(35)17(19)29)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-18,28-29,35H,7H2,(H,30,31,32)/t14-,16+,17+,18-,19+/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate?

[(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 613.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 146487569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).