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

C18H16BrClN6O4S2 — CID 175239065

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

5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile (PubChem CID 175239065) has the molecular formula C18H16BrClN6O4S2 and a molecular weight of 559.86 g/mol. Its IUPAC name is 5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile
• PubChem CID: 175239065
• Molecular Formula: C18H16BrClN6O4S2
• Molecular Weight: 559.86 g/mol
• Exact Mass: 557.95
• IUPAC Name: 5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile
• SMILES: CO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cc(Br)cnc1C#N)n1cc(-c2nc(Cl)cs2)nn1
• InChI: InChI=1S/C18H16BrClN6O4S2/c1-29-15-17(31)30-12(6-27)14(28)18(15,9-2-8(19)4-22-10(9)3-21)26-5-11(24-25-26)16-23-13(20)7-32-16/h2,4-5,7,12,14-15,17,27-28,31H,6H2,1H3/t12-,14+,15+,17-,18+/m0/s1
• InChIKey: UQSWFYUIWUTJGW-FPHDVWFLSA-N
• XLogP: 1.85
• TPSA: 139.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.86
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile (CID 175239065) is 5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile.

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

The canonical SMILES for 5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile is CO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cc(Br)cnc1C#N)n1cc(-c2nc(Cl)cs2)nn1.

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

The InChIKey is UQSWFYUIWUTJGW-FPHDVWFLSA-N. The full InChI is InChI=1S/C18H16BrClN6O4S2/c1-29-15-17(31)30-12(6-27)14(28)18(15,9-2-8(19)4-22-10(9)3-21)26-5-11(24-25-26)16-23-13(20)7-32-16/h2,4-5,7,12,14-15,17,27-28,31H,6H2,1H3/t12-,14+,15+,17-,18+/m0/s1.

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

5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile has a molecular weight of 559.86 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 175239065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).