(3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol

C20H21N5O4S2 — CID 166587122

About (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol

(3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol (PubChem CID 166587122) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
• PubChem CID: 166587122
• Molecular Formula: C20H21N5O4S2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.10
• IUPAC Name: (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
• SMILES: C#Cc1cncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4nc(C)cs4)nn3)C2OC)c1
• InChI: InChI=1S/C20H21N5O4S2/c1-4-12-5-13(7-21-6-12)31-20-18(28-3)16(17(27)15(9-26)29-20)25-8-14(23-24-25)19-22-11(2)10-30-19/h1,5-8,10,15-18,20,26-27H,9H2,2-3H3/t15?,16-,17-,18?,20+/m0/s1
• InChIKey: XVDOBDUEBCPCPK-RPRJUTHTSA-N
• XLogP: 1.51
• TPSA: 115.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol (CID 166587122) is (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol is C#Cc1cncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4nc(C)cs4)nn3)C2OC)c1.

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

The InChIKey is XVDOBDUEBCPCPK-RPRJUTHTSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-4-12-5-13(7-21-6-12)31-20-18(28-3)16(17(27)15(9-26)29-20)25-8-14(23-24-25)19-22-11(2)10-30-19/h1,5-8,10,15-18,20,26-27H,9H2,2-3H3/t15?,16-,17-,18?,20+/m0/s1.

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

(3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol has a molecular weight of 459.55 g/mol, XLogP of 1.51, 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-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 166587122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).