1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

C25H32FN2O7P — CID 513237

IUPAC1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H32FN2O7P/c1-14-11-28(23(30)27-22(14)29)19-9-8-15(34-19)12-32-36(31)33-13-16-20(26)17(24(2,3)4)10-18(21(16)35-36)25(5,6)7/h8-11,15,19H,12-13H2,1-7H3,(H,27,29,30)/t15-,19+,36?/m0/s1
InChIKeyOFXDQYWUBQYOOZ-HPOUCBOBSA-N
MW522.51 g/mol
LogP4.77
Rot. Bonds4

About 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 513237) has the molecular formula C25H32FN2O7P and a molecular weight of 522.51 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID513237
Molecular FormulaC25H32FN2O7P
Molecular Weight522.51 g/mol
Exact Mass522.19
IUPAC Name1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H32FN2O7P/c1-14-11-28(23(30)27-22(14)29)19-9-8-15(34-19)12-32-36(31)33-13-16-20(26)17(24(2,3)4)10-18(21(16)35-36)25(5,6)7/h8-11,15,19H,12-13H2,1-7H3,(H,27,29,30)/t15-,19+,36?/m0/s1
InChIKeyOFXDQYWUBQYOOZ-HPOUCBOBSA-N
XLogP4.77
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (CID 513237) is 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C=C[C@@H](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-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is OFXDQYWUBQYOOZ-HPOUCBOBSA-N. The full InChI is InChI=1S/C25H32FN2O7P/c1-14-11-28(23(30)27-22(14)29)19-9-8-15(34-19)12-32-36(31)33-13-16-20(26)17(24(2,3)4)10-18(21(16)35-36)25(5,6)7/h8-11,15,19H,12-13H2,1-7H3,(H,27,29,30)/t15-,19+,36?/m0/s1.
What are the key properties of 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 522.51 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 513237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).