[(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium

C32H34FN3O4P+ — CID 157172807

About [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium

[(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium (PubChem CID 157172807) has the molecular formula C32H34FN3O4P+ and a molecular weight of 574.61 g/mol. Its IUPAC name is [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium
• PubChem CID: 157172807
• Molecular Formula: C32H34FN3O4P+
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.23
• IUPAC Name: [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium
• SMILES: CC1(F)[C@H](O)[C@@H](CO/C=C/CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C32H33FN3O4P/c1-32(33)29(37)27(40-30(32)36-20-19-28(34)35-31(36)38)23-39-21-11-12-22-41(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-11,13-21,27,29-30,37H,12,22-23H2,1H3,(H-,34,35,38)/p+1/b21-11+/t27-,29-,30-,32?/m1/s1
• InChIKey: KEQHDIITXHABSF-RCOAXKIASA-O
• XLogP: 3.73
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium?

The IUPAC name of [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium (CID 157172807) is [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium.

What is the SMILES notation for [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium?

The canonical SMILES for [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium is CC1(F)[C@H](O)[C@@H](CO/C=C/CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium?

The InChIKey is KEQHDIITXHABSF-RCOAXKIASA-O. The full InChI is InChI=1S/C32H33FN3O4P/c1-32(33)29(37)27(40-30(32)36-20-19-28(34)35-31(36)38)23-39-21-11-12-22-41(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-11,13-21,27,29-30,37H,12,22-23H2,1H3,(H-,34,35,38)/p+1/b21-11+/t27-,29-,30-,32?/m1/s1.

What are the key properties of [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium?

[(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium has a molecular weight of 574.61 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium is sourced from PubChem (CID 157172807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).