1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C25H34FN2O8P — CID 57342689

IUPAC1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[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/C25H34FN2O8P/c1-13-10-28(23(31)27-22(13)30)19-9-17(29)18(35-19)12-34-37(32)33-11-14-20(26)15(24(2,3)4)8-16(21(14)36-37)25(5,6)7/h8,10,17-19,29H,9,11-12H2,1-7H3,(H,27,30,31)/t17-,18+,19+,37?/m0/s1
InChIKeySBYMVBDCBVXPCA-MRPAQEQASA-N
MW540.53 g/mol
LogP3.96
Rot. Bonds4

About 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 57342689) has the molecular formula C25H34FN2O8P and a molecular weight of 540.53 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID57342689
Molecular FormulaC25H34FN2O8P
Molecular Weight540.53 g/mol
Exact Mass540.20
IUPAC Name1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[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/C25H34FN2O8P/c1-13-10-28(23(31)27-22(13)30)19-9-17(29)18(35-19)12-34-37(32)33-11-14-20(26)15(24(2,3)4)8-16(21(14)36-37)25(5,6)7/h8,10,17-19,29H,9,11-12H2,1-7H3,(H,27,30,31)/t17-,18+,19+,37?/m0/s1
InChIKeySBYMVBDCBVXPCA-MRPAQEQASA-N
XLogP3.96
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 57342689) is 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[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,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SBYMVBDCBVXPCA-MRPAQEQASA-N. The full InChI is InChI=1S/C25H34FN2O8P/c1-13-10-28(23(31)27-22(13)30)19-9-17(29)18(35-19)12-34-37(32)33-11-14-20(26)15(24(2,3)4)8-16(21(14)36-37)25(5,6)7/h8,10,17-19,29H,9,11-12H2,1-7H3,(H,27,30,31)/t17-,18+,19+,37?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 540.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 57342689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).