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

C19H28N2O5 — CID 101344548

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

3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one (PubChem CID 101344548) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
• PubChem CID: 101344548
• Molecular Formula: C19H28N2O5
• Molecular Weight: 364.44 g/mol
• Exact Mass: 364.20
• IUPAC Name: 3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
• SMILES: CCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@H](CO)O3)c(=O)nc2o1
• InChI: InChI=1S/C19H28N2O5/c1-2-3-4-5-6-7-8-14-9-13-11-21(19(24)20-18(13)25-14)17-10-15(23)16(12-22)26-17/h9,11,15-17,22-23H,2-8,10,12H2,1H3/t15-,16-,17+/m0/s1
• InChIKey: WNJULOODRKXPLP-YESZJQIVSA-N
• XLogP: 2.53
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.44
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one (CID 101344548) is 3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one is CCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@H](CO)O3)c(=O)nc2o1.

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

The InChIKey is WNJULOODRKXPLP-YESZJQIVSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-2-3-4-5-6-7-8-14-9-13-11-21(19(24)20-18(13)25-14)17-10-15(23)16(12-22)26-17/h9,11,15-17,22-23H,2-8,10,12H2,1H3/t15-,16-,17+/m0/s1.

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

3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one has a molecular weight of 364.44 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 101344548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).