(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C19H20N6O4S2 — CID 174038433

About (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 174038433) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• PubChem CID: 174038433
• Molecular Formula: C19H20N6O4S2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.10
• IUPAC Name: (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• SMILES: C#Cc1cncc(S[C@H]2OC(CO)[C@H](O)C(n3cc(-c4csc(N)n4)nn3)C2OC)c1
• InChI: InChI=1S/C19H20N6O4S2/c1-3-10-4-11(6-21-5-10)31-18-17(28-2)15(16(27)14(8-26)29-18)25-7-12(23-24-25)13-9-30-19(20)22-13/h1,4-7,9,14-18,26-27H,8H2,2H3,(H2,20,22)/t14?,15?,16-,17?,18+/m0/s1
• InChIKey: CCHSQTSDYMLDRF-KNXCZRERSA-N
• XLogP: 0.79
• TPSA: 141.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 174038433) is (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

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

The canonical SMILES for (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is C#Cc1cncc(S[C@H]2OC(CO)[C@H](O)C(n3cc(-c4csc(N)n4)nn3)C2OC)c1.

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

The InChIKey is CCHSQTSDYMLDRF-KNXCZRERSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c1-3-10-4-11(6-21-5-10)31-18-17(28-2)15(16(27)14(8-26)29-18)25-7-12(23-24-25)13-9-30-19(20)22-13/h1,4-7,9,14-18,26-27H,8H2,2H3,(H2,20,22)/t14?,15?,16-,17?,18+/m0/s1.

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

(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 460.54 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 174038433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).