[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate

C15H23FN3O8PS — CID 167592048

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate (PubChem CID 167592048) has the molecular formula C15H23FN3O8PS and a molecular weight of 455.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate
• PubChem CID: 167592048
• Molecular Formula: C15H23FN3O8PS
• Molecular Weight: 455.40 g/mol
• Exact Mass: 455.09
• IUPAC Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate
• SMILES: C[C@H]1C[C@H](OP(=O)(O)OC[C@H]2S[C@@H](n3ccc(N)nc3=O)[C@@H](F)[C@@H]2O)[C@@H](CO)O1
• InChI: InChI=1S/C15H23FN3O8PS/c1-7-4-8(9(5-20)26-7)27-28(23,24)25-6-10-13(21)12(16)14(29-10)19-3-2-11(17)18-15(19)22/h2-3,7-10,12-14,20-21H,4-6H2,1H3,(H,23,24)(H2,17,18,22)/t7-,8-,9+,10+,12-,13+,14+/m0/s1
• InChIKey: WJHZMFLDSFODJX-DWGSOIQOSA-N
• XLogP: -0.19
• TPSA: 166.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.40
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate (CID 167592048) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate is C[C@H]1C[C@H](OP(=O)(O)OC[C@H]2S[C@@H](n3ccc(N)nc3=O)[C@@H](F)[C@@H]2O)[C@@H](CO)O1.

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

The InChIKey is WJHZMFLDSFODJX-DWGSOIQOSA-N. The full InChI is InChI=1S/C15H23FN3O8PS/c1-7-4-8(9(5-20)26-7)27-28(23,24)25-6-10-13(21)12(16)14(29-10)19-3-2-11(17)18-15(19)22/h2-3,7-10,12-14,20-21H,4-6H2,1H3,(H,23,24)(H2,17,18,22)/t7-,8-,9+,10+,12-,13+,14+/m0/s1.

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

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate has a molecular weight of 455.40 g/mol, XLogP of -0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 167592048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).