1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde

C25H31F2N2O10P — CID 159682721

About 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde

1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 159682721) has the molecular formula C25H31F2N2O10P and a molecular weight of 590.51 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
• PubChem CID: 159682721
• Molecular Formula: C25H31F2N2O10P
• Molecular Weight: 590.51 g/mol
• Exact Mass: 590.18
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
• SMILES: [2H]C([2H])(OP1(=O)OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)[C@@]1(F)O[C@@H](n2cc(C=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H31F2N2O10P/c1-23(2,3)14-7-15(24(4,5)6)18-13(16(14)26)10-36-40(35,39-18)37-11-25(27)19(32)17(31)21(38-25)29-8-12(9-30)20(33)28-22(29)34/h7-9,17,19,21,31-32H,10-11H2,1-6H3,(H,28,33,34)/t17-,19+,21-,25-,40?/m1/s1/i11D2
• InChIKey: VRMMMVFXQVKBCV-CLLUCPPSSA-N
• XLogP: 2.73
• TPSA: 166.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde (CID 159682721) is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde is [2H]C([2H])(OP1(=O)OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)[C@@]1(F)O[C@@H](n2cc(C=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?

The InChIKey is VRMMMVFXQVKBCV-CLLUCPPSSA-N. The full InChI is InChI=1S/C25H31F2N2O10P/c1-23(2,3)14-7-15(24(4,5)6)18-13(16(14)26)10-36-40(35,39-18)37-11-25(27)19(32)17(31)21(38-25)29-8-12(9-30)20(33)28-22(29)34/h7-9,17,19,21,31-32H,10-11H2,1-6H3,(H,28,33,34)/t17-,19+,21-,25-,40?/m1/s1/i11D2.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?

1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 590.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 159682721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).