1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione

C27H37F2N2O7P — CID 146368174

IUPAC1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1cn(C2CC(F)C(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H37F2N2O7P/c1-14(2)15-11-31(25(33)30-24(15)32)21-10-19(28)20(37-21)13-36-39(34)35-12-16-22(29)17(26(3,4)5)9-18(23(16)38-39)27(6,7)8/h9,11,14,19-21H,10,12-13H2,1-8H3,(H,30,32,33)
InChIKeyRYWQAKWPILFXHM-UHFFFAOYSA-N
MW570.57 g/mol
LogP5.75
Rot. Bonds5

About 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione

1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 146368174) has the molecular formula C27H37F2N2O7P and a molecular weight of 570.57 g/mol. Its IUPAC name is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID146368174
Molecular FormulaC27H37F2N2O7P
Molecular Weight570.57 g/mol
Exact Mass570.23
IUPAC Name1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1cn(C2CC(F)C(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H37F2N2O7P/c1-14(2)15-11-31(25(33)30-24(15)32)21-10-19(28)20(37-21)13-36-39(34)35-12-16-22(29)17(26(3,4)5)9-18(23(16)38-39)27(6,7)8/h9,11,14,19-21H,10,12-13H2,1-8H3,(H,30,32,33)
InChIKeyRYWQAKWPILFXHM-UHFFFAOYSA-N
XLogP5.75
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione (CID 146368174) is 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1cn(C2CC(F)C(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is RYWQAKWPILFXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N2O7P/c1-14(2)15-11-31(25(33)30-24(15)32)21-10-19(28)20(37-21)13-36-39(34)35-12-16-22(29)17(26(3,4)5)9-18(23(16)38-39)27(6,7)8/h9,11,14,19-21H,10,12-13H2,1-8H3,(H,30,32,33).
What are the key properties of 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione?
1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 570.57 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 146368174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).