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

C17H15BrN6O4S2 — CID 139328145

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

5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 139328145) has the molecular formula C17H15BrN6O4S2 and a molecular weight of 511.38 g/mol. Its IUPAC name is 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• PubChem CID: 139328145
• Molecular Formula: C17H15BrN6O4S2
• Molecular Weight: 511.38 g/mol
• Exact Mass: 509.98
• IUPAC Name: 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• SMILES: N#Cc1ncc(Br)cc1S[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3nccs3)nn2)[C@H]1O
• InChI: InChI=1S/C17H15BrN6O4S2/c18-8-3-12(9(4-19)21-5-8)30-17-15(27)13(14(26)11(7-25)28-17)24-6-10(22-23-24)16-20-1-2-29-16/h1-3,5-6,11,13-15,17,25-27H,7H2/t11-,13+,14+,15-,17-/m1/s1
• InChIKey: SDXGBTMSIQLSQF-YNIRGQLTSA-N
• XLogP: 1.20
• TPSA: 150.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 139328145) is 5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-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)-3,5-dihydroxy-6-(hydroxymethyl)-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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is N#Cc1ncc(Br)cc1S[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3nccs3)nn2)[C@H]1O.

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

The InChIKey is SDXGBTMSIQLSQF-YNIRGQLTSA-N. The full InChI is InChI=1S/C17H15BrN6O4S2/c18-8-3-12(9(4-19)21-5-8)30-17-15(27)13(14(26)11(7-25)28-17)24-6-10(22-23-24)16-20-1-2-29-16/h1-3,5-6,11,13-15,17,25-27H,7H2/t11-,13+,14+,15-,17-/m1/s1.

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

5-bromo-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 511.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 139328145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).