(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H27ClN2O6 — CID 143282381

About (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 143282381) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 143282381
• Molecular Formula: C27H27ClN2O6
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.16
• IUPAC Name: (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCOc1ccc(C#Cc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)ccc3Cl)cc2)nn1
• InChI: InChI=1S/C27H27ClN2O6/c1-2-35-23-12-10-20(29-30-23)9-7-16-3-5-17(6-4-16)13-19-14-18(8-11-21(19)28)27-26(34)25(33)24(32)22(15-31)36-27/h3-6,8,10-12,14,22,24-27,31-34H,2,13,15H2,1H3/t22-,24-,25?,26-,27+/m1/s1
• InChIKey: AJPMWJXCGLBGEF-FMQRYIFSSA-N
• XLogP: 2.03
• TPSA: 125.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 143282381) is (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(C#Cc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)ccc3Cl)cc2)nn1.

What is the InChIKey of (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is AJPMWJXCGLBGEF-FMQRYIFSSA-N. The full InChI is InChI=1S/C27H27ClN2O6/c1-2-35-23-12-10-20(29-30-23)9-7-16-3-5-17(6-4-16)13-19-14-18(8-11-21(19)28)27-26(34)25(33)24(32)22(15-31)36-27/h3-6,8,10-12,14,22,24-27,31-34H,2,13,15H2,1H3/t22-,24-,25?,26-,27+/m1/s1.

What are the key properties of (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 510.97 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 143282381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).