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

C18H21ClN6O4S2 — CID 175238974

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

(2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol (PubChem CID 175238974) has the molecular formula C18H21ClN6O4S2 and a molecular weight of 484.99 g/mol. Its IUPAC name is (2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
• PubChem CID: 175238974
• Molecular Formula: C18H21ClN6O4S2
• Molecular Weight: 484.99 g/mol
• Exact Mass: 484.08
• IUPAC Name: (2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
• SMILES: CO[C@H]1[C@@H](S)O[C@H](CO)[C@H](O)C1(c1cc(Cl)cnc1C)n1cc(-c2csc(N)n2)nn1
• InChI: InChI=1S/C18H21ClN6O4S2/c1-8-10(3-9(19)4-21-8)18(14(27)13(6-26)29-16(30)15(18)28-2)25-5-11(23-24-25)12-7-31-17(20)22-12/h3-5,7,13-16,26-27,30H,6H2,1-2H3,(H2,20,22)/t13-,14+,15+,16-,18?/m1/s1
• InChIKey: XSBGFTIZBXZJOX-LBFDXBLBSA-N
• XLogP: 1.11
• TPSA: 141.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.99
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
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 (2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?

The IUPAC name of (2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol (CID 175238974) is (2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol.

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

The canonical SMILES for (2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol is CO[C@H]1[C@@H](S)O[C@H](CO)[C@H](O)C1(c1cc(Cl)cnc1C)n1cc(-c2csc(N)n2)nn1.

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

The InChIKey is XSBGFTIZBXZJOX-LBFDXBLBSA-N. The full InChI is InChI=1S/C18H21ClN6O4S2/c1-8-10(3-9(19)4-21-8)18(14(27)13(6-26)29-16(30)15(18)28-2)25-5-11(23-24-25)12-7-31-17(20)22-12/h3-5,7,13-16,26-27,30H,6H2,1-2H3,(H2,20,22)/t13-,14+,15+,16-,18?/m1/s1.

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

(2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol has a molecular weight of 484.99 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol is sourced from PubChem (CID 175238974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).