(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol

C17H18BrN5O4S2 — CID 166587233

About (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol (PubChem CID 166587233) has the molecular formula C17H18BrN5O4S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
• PubChem CID: 166587233
• Molecular Formula: C17H18BrN5O4S2
• Molecular Weight: 500.40 g/mol
• Exact Mass: 499.00
• IUPAC Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
• SMILES: COC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2nccs2)nn1
• InChI: InChI=1S/C17H18BrN5O4S2/c1-26-15-13(23-7-11(21-22-23)16-20-2-3-28-16)14(25)12(8-24)27-17(15)29-10-4-9(18)5-19-6-10/h2-7,12-15,17,24-25H,8H2,1H3/t12?,13-,14-,15?,17+/m0/s1
• InChIKey: DBUAVWBXUZNMGK-YQDVBHNYSA-N
• XLogP: 1.99
• TPSA: 115.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol (CID 166587233) is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol is COC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2nccs2)nn1.

What is the InChIKey of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?

The InChIKey is DBUAVWBXUZNMGK-YQDVBHNYSA-N. The full InChI is InChI=1S/C17H18BrN5O4S2/c1-26-15-13(23-7-11(21-22-23)16-20-2-3-28-16)14(25)12(8-24)27-17(15)29-10-4-9(18)5-19-6-10/h2-7,12-15,17,24-25H,8H2,1H3/t12?,13-,14-,15?,17+/m0/s1.

What are the key properties of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol has a molecular weight of 500.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 166587233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).