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

C17H17BrClN5O4S2 — CID 166587030

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 166587030) has the molecular formula C17H17BrClN5O4S2 and a molecular weight of 534.85 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• PubChem CID: 166587030
• Molecular Formula: C17H17BrClN5O4S2
• Molecular Weight: 534.85 g/mol
• Exact Mass: 532.96
• IUPAC Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• SMILES: COC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2nc(Cl)cs2)nn1
• InChI: InChI=1S/C17H17BrClN5O4S2/c1-27-15-13(24-5-10(22-23-24)16-21-12(19)7-29-16)14(26)11(6-25)28-17(15)30-9-2-8(18)3-20-4-9/h2-5,7,11,13-15,17,25-26H,6H2,1H3/t11?,13-,14-,15?,17+/m0/s1
• InChIKey: BCEFEMFTJGRVLK-AHXITHOBSA-N
• XLogP: 2.64
• TPSA: 115.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.85
LogP ≤ 5	2.64
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]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 166587030) is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

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

The canonical SMILES for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2nc(Cl)cs2)nn1.

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

The InChIKey is BCEFEMFTJGRVLK-AHXITHOBSA-N. The full InChI is InChI=1S/C17H17BrClN5O4S2/c1-27-15-13(24-5-10(22-23-24)16-21-12(19)7-29-16)14(26)11(6-25)28-17(15)30-9-2-8(18)3-20-4-9/h2-5,7,11,13-15,17,25-26H,6H2,1H3/t11?,13-,14-,15?,17+/m0/s1.

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 534.85 g/mol, XLogP of 2.64, 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]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 166587030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).