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

C15H21F4N4O7PS — CID 139543234

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

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate (PubChem CID 139543234) has the molecular formula C15H21F4N4O7PS and a molecular weight of 508.39 g/mol. Its IUPAC name is [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate
• PubChem CID: 139543234
• Molecular Formula: C15H21F4N4O7PS
• Molecular Weight: 508.39 g/mol
• Exact Mass: 508.08
• IUPAC Name: [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate
• SMILES: CCC[C@H](COP(=O)(O)OCC1OC(n2cc(F)c(N)nc2=O)CS1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C15H21F4N4O7PS/c1-2-3-8(21-13(24)15(17,18)19)5-28-31(26,27)29-6-11-30-10(7-32-11)23-4-9(16)12(20)22-14(23)25/h4,8,10-11H,2-3,5-7H2,1H3,(H,21,24)(H,26,27)(H2,20,22,25)/t8-,10?,11?/m1/s1
• InChIKey: LAXPOWFNHRMYQJ-MFAVDMRSSA-N
• XLogP: 1.53
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate (CID 139543234) is [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate.

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

The canonical SMILES for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate is CCC[C@H](COP(=O)(O)OCC1OC(n2cc(F)c(N)nc2=O)CS1)NC(=O)C(F)(F)F.

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

The InChIKey is LAXPOWFNHRMYQJ-MFAVDMRSSA-N. The full InChI is InChI=1S/C15H21F4N4O7PS/c1-2-3-8(21-13(24)15(17,18)19)5-28-31(26,27)29-6-11-30-10(7-32-11)23-4-9(16)12(20)22-14(23)25/h4,8,10-11H,2-3,5-7H2,1H3,(H,21,24)(H,26,27)(H2,20,22,25)/t8-,10?,11?/m1/s1.

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

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate has a molecular weight of 508.39 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate is sourced from PubChem (CID 139543234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).