[(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate

C26H48FN4O6PS — CID 153435801

About [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate

[(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate (PubChem CID 153435801) has the molecular formula C26H48FN4O6PS and a molecular weight of 594.73 g/mol. Its IUPAC name is [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate
• PubChem CID: 153435801
• Molecular Formula: C26H48FN4O6PS
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.30
• IUPAC Name: [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCC[C@@H](N)COP(=O)(O)OC[C@@H]1OC(n2cc(F)c(N)nc2=O)CS1
• InChI: InChI=1S/C26H48FN4O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)18-35-38(33,34)36-19-24-37-23(20-39-24)31-17-22(27)25(29)30-26(31)32/h17,21,23-24H,2-16,18-20,28H2,1H3,(H,33,34)(H2,29,30,32)/t21-,23?,24-/m1/s1
• InChIKey: KZKHDTFAZIUCJX-VNDUYKDKSA-N
• XLogP: 5.89
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate?

The IUPAC name of [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate (CID 153435801) is [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate.

What is the SMILES notation for [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate?

The canonical SMILES for [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCC[C@@H](N)COP(=O)(O)OC[C@@H]1OC(n2cc(F)c(N)nc2=O)CS1.

What is the InChIKey of [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate?

The InChIKey is KZKHDTFAZIUCJX-VNDUYKDKSA-N. The full InChI is InChI=1S/C26H48FN4O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)18-35-38(33,34)36-19-24-37-23(20-39-24)31-17-22(27)25(29)30-26(31)32/h17,21,23-24H,2-16,18-20,28H2,1H3,(H,33,34)(H2,29,30,32)/t21-,23?,24-/m1/s1.

What are the key properties of [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate?

[(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate has a molecular weight of 594.73 g/mol, XLogP of 5.89, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate is sourced from PubChem (CID 153435801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).