[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate

C30H28FN4O8PS — CID 10312499

About [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate

[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate (PubChem CID 10312499) has the molecular formula C30H28FN4O8PS and a molecular weight of 654.61 g/mol. Its IUPAC name is [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate.

Molecular Properties

• Compound Name: [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate
• PubChem CID: 10312499
• Molecular Formula: C30H28FN4O8PS
• Molecular Weight: 654.61 g/mol
• Exact Mass: 654.13
• IUPAC Name: [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate
• SMILES: O=C1O[C@@H](Cn2cc(COP(=O)(Oc3ccccc3)Oc3ccccc3)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
• InChI: InChI=1S/C30H28FN4O8PS/c31-29-17-24(11-12-28(29)22-13-15-45(38,39)16-14-22)35-20-27(41-30(35)36)19-34-18-23(32-33-34)21-40-44(37,42-25-7-3-1-4-8-25)43-26-9-5-2-6-10-26/h1-13,17-18,27H,14-16,19-21H2/t27-/m0/s1
• InChIKey: BDTOYWUKEAONKD-MHZLTWQESA-N
• XLogP: 5.43
• TPSA: 139.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
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 [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate?

The IUPAC name of [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate (CID 10312499) is [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate.

What is the SMILES notation for [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate?

The canonical SMILES for [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate is O=C1O[C@@H](Cn2cc(COP(=O)(Oc3ccccc3)Oc3ccccc3)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1.

What is the InChIKey of [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate?

The InChIKey is BDTOYWUKEAONKD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28FN4O8PS/c31-29-17-24(11-12-28(29)22-13-15-45(38,39)16-14-22)35-20-27(41-30(35)36)19-34-18-23(32-33-34)21-40-44(37,42-25-7-3-1-4-8-25)43-26-9-5-2-6-10-26/h1-13,17-18,27H,14-16,19-21H2/t27-/m0/s1.

What are the key properties of [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate?

[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate has a molecular weight of 654.61 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate is sourced from PubChem (CID 10312499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).