[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate

C30H45F2N2O9P — CID 162744801

About [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate

[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate (PubChem CID 162744801) has the molecular formula C30H45F2N2O9P and a molecular weight of 646.67 g/mol. Its IUPAC name is [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate
• PubChem CID: 162744801
• Molecular Formula: C30H45F2N2O9P
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.28
• IUPAC Name: [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate
• SMILES: C[C@@H](OP(=O)(O)OCCOCCCCCCCCCCCCc1ccc(F)cc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C30H45F2N2O9P/c1-22(28-26(35)20-27(42-28)34-21-25(32)29(36)33-30(34)37)43-44(38,39)41-19-18-40-17-11-9-7-5-3-2-4-6-8-10-12-23-13-15-24(31)16-14-23/h13-16,21-22,26-28,35H,2-12,17-20H2,1H3,(H,38,39)(H,33,36,37)/t22-,26+,27-,28-/m1/s1
• InChIKey: BLMQPTOGEOQPGP-XHEWTTNRSA-N
• XLogP: 5.15
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	5.15
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 [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate?

The IUPAC name of [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate (CID 162744801) is [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate.

What is the SMILES notation for [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate?

The canonical SMILES for [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate is C[C@@H](OP(=O)(O)OCCOCCCCCCCCCCCCc1ccc(F)cc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate?

The InChIKey is BLMQPTOGEOQPGP-XHEWTTNRSA-N. The full InChI is InChI=1S/C30H45F2N2O9P/c1-22(28-26(35)20-27(42-28)34-21-25(32)29(36)33-30(34)37)43-44(38,39)41-19-18-40-17-11-9-7-5-3-2-4-6-8-10-12-23-13-15-24(31)16-14-23/h13-16,21-22,26-28,35H,2-12,17-20H2,1H3,(H,38,39)(H,33,36,37)/t22-,26+,27-,28-/m1/s1.

What are the key properties of [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate?

[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate has a molecular weight of 646.67 g/mol, XLogP of 5.15, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-[12-(4-fluorophenyl)dodecoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 162744801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).