[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate

C27H42FN2O8P — CID 70467659

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate (PubChem CID 70467659) has the molecular formula C27H42FN2O8P and a molecular weight of 572.61 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate
• PubChem CID: 70467659
• Molecular Formula: C27H42FN2O8P
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.27
• IUPAC Name: [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C27H42FN2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-39(34,35)37-21-24-23(31)19-25(38-24)30-20-22(28)26(32)29-27(30)33/h3-4,6-7,9-10,20,23-25,31H,2,5,8,11-19,21H2,1H3,(H,34,35)(H,29,32,33)/b4-3-,7-6-,10-9-/t23-,24+,25+/m0/s1
• InChIKey: BMKOTIPLDWDPSJ-SHNUCVJKSA-N
• XLogP: 5.05
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate (CID 70467659) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate?

The InChIKey is BMKOTIPLDWDPSJ-SHNUCVJKSA-N. The full InChI is InChI=1S/C27H42FN2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-39(34,35)37-21-24-23(31)19-25(38-24)30-20-22(28)26(32)29-27(30)33/h3-4,6-7,9-10,20,23-25,31H,2,5,8,11-19,21H2,1H3,(H,34,35)(H,29,32,33)/b4-3-,7-6-,10-9-/t23-,24+,25+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate?

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate has a molecular weight of 572.61 g/mol, XLogP of 5.05, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] hydrogen phosphate is sourced from PubChem (CID 70467659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).