3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one

C20H18N2O5 — CID 16756972

About 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one (PubChem CID 16756972) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one
• PubChem CID: 16756972
• Molecular Formula: C20H18N2O5
• Molecular Weight: 366.37 g/mol
• Exact Mass: 366.12
• IUPAC Name: 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one
• SMILES: Cc1ccc(C#Cc2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1
• InChI: InChI=1S/C20H18N2O5/c1-12-2-4-13(5-3-12)6-7-15-8-14-10-22(20(25)21-19(14)26-15)18-9-16(24)17(11-23)27-18/h2-5,8,10,16-18,23-24H,9,11H2,1H3/t16-,17+,18+/m0/s1
• InChIKey: CLTRYCPZSOSWBT-RCCFBDPRSA-N
• XLogP: 1.34
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.37
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one (CID 16756972) is 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one is Cc1ccc(C#Cc2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1.

What is the InChIKey of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one?

The InChIKey is CLTRYCPZSOSWBT-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-2-4-13(5-3-12)6-7-15-8-14-10-22(20(25)21-19(14)26-15)18-9-16(24)17(11-23)27-18/h2-5,8,10,16-18,23-24H,9,11H2,1H3/t16-,17+,18+/m0/s1.

What are the key properties of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one?

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one has a molecular weight of 366.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 16756972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).