5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile

C18H17BrN6O4S2 — CID 165175286

About 5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile

5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 165175286) has the molecular formula C18H17BrN6O4S2 and a molecular weight of 525.41 g/mol. Its IUPAC name is 5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• PubChem CID: 165175286
• Molecular Formula: C18H17BrN6O4S2
• Molecular Weight: 525.41 g/mol
• Exact Mass: 523.99
• IUPAC Name: 5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3nccs3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Br)cnc1C#N
• InChI: InChI=1S/C18H17BrN6O4S2/c1-28-16-14(25-7-11(23-24-25)17-21-2-3-30-17)15(27)12(8-26)29-18(16)31-13-4-9(19)6-22-10(13)5-20/h2-4,6-7,12,14-16,18,26-27H,8H2,1H3/t12-,14+,15+,16-,18-/m1/s1
• InChIKey: FKDTVXCUOQPXCI-QGHZAEEISA-N
• XLogP: 1.86
• TPSA: 139.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 165175286) is 5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

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

The canonical SMILES for 5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is CO[C@@H]1[C@@H](n2cc(-c3nccs3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Br)cnc1C#N.

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

The InChIKey is FKDTVXCUOQPXCI-QGHZAEEISA-N. The full InChI is InChI=1S/C18H17BrN6O4S2/c1-28-16-14(25-7-11(23-24-25)17-21-2-3-30-17)15(27)12(8-26)29-18(16)31-13-4-9(19)6-22-10(13)5-20/h2-4,6-7,12,14-16,18,26-27H,8H2,1H3/t12-,14+,15+,16-,18-/m1/s1.

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

5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 525.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 165175286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).