[(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate

C29H50FN2O9P — CID 67919293

About [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate

[(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate (PubChem CID 67919293) has the molecular formula C29H50FN2O9P and a molecular weight of 620.70 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate
• PubChem CID: 67919293
• Molecular Formula: C29H50FN2O9P
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.32
• IUPAC Name: [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@]1(O)C(C)=O
• InChI: InChI=1S/C29H50FN2O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39-42(37,38)40-22-25-29(36,23(2)33)20-26(41-25)32-21-24(30)27(34)31-28(32)35/h21,25-26,36H,3-20,22H2,1-2H3,(H,37,38)(H,31,34,35)/t25-,26-,29-/m1/s1
• InChIKey: COSYHRDWRSMRLR-WWPJHQMMSA-N
• XLogP: 5.68
• TPSA: 157.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate (CID 67919293) is [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@]1(O)C(C)=O.

What is the InChIKey of [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate?

The InChIKey is COSYHRDWRSMRLR-WWPJHQMMSA-N. The full InChI is InChI=1S/C29H50FN2O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39-42(37,38)40-22-25-29(36,23(2)33)20-26(41-25)32-21-24(30)27(34)31-28(32)35/h21,25-26,36H,3-20,22H2,1-2H3,(H,37,38)(H,31,34,35)/t25-,26-,29-/m1/s1.

What are the key properties of [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate?

[(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate has a molecular weight of 620.70 g/mol, XLogP of 5.68, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate is sourced from PubChem (CID 67919293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).