(2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol

C23H23ClN6O4S2 — CID 175239090

About (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol

(2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol (PubChem CID 175239090) has the molecular formula C23H23ClN6O4S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol
• PubChem CID: 175239090
• Molecular Formula: C23H23ClN6O4S2
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.09
• IUPAC Name: (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol
• SMILES: CO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cc(Cl)cnc1-c1ccccn1)n1cc(-c2nc(C)cs2)nn1
• InChI: InChI=1S/C23H23ClN6O4S2/c1-12-11-36-21(27-12)16-9-30(29-28-16)23(19(32)17(10-31)34-22(35)20(23)33-2)14-7-13(24)8-26-18(14)15-5-3-4-6-25-15/h3-9,11,17,19-20,22,31-32,35H,10H2,1-2H3/t17-,19+,20+,22-,23+/m0/s1
• InChIKey: RVEPNBAWOUARIG-XXEXIIQFSA-N
• XLogP: 2.59
• TPSA: 128.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	2.59
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 (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol?

The IUPAC name of (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol (CID 175239090) is (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol.

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

The canonical SMILES for (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol is CO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cc(Cl)cnc1-c1ccccn1)n1cc(-c2nc(C)cs2)nn1.

What is the InChIKey of (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol?

The InChIKey is RVEPNBAWOUARIG-XXEXIIQFSA-N. The full InChI is InChI=1S/C23H23ClN6O4S2/c1-12-11-36-21(27-12)16-9-30(29-28-16)23(19(32)17(10-31)34-22(35)20(23)33-2)14-7-13(24)8-26-18(14)15-5-3-4-6-25-15/h3-9,11,17,19-20,22,31-32,35H,10H2,1-2H3/t17-,19+,20+,22-,23+/m0/s1.

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

(2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol has a molecular weight of 547.06 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol is sourced from PubChem (CID 175239090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).