1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C24H30F3N2O8P — CID 160945112

About 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 160945112) has the molecular formula C24H30F3N2O8P and a molecular weight of 565.50 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
• PubChem CID: 160945112
• Molecular Formula: C24H30F3N2O8P
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
• SMILES: [2H]C([2H])(OP1(=O)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(F)O1)[C@]1(F)C[C@@H](O)[C@]([2H])(n2cc(F)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C24H30F3N2O8P/c1-22(2,3)12-7-13-17(14(8-12)23(4,5)6)36-38(33,37-18(13)26)34-11-24(27)9-16(30)20(35-24)29-10-15(25)19(31)28-21(29)32/h7-8,10,16,18,20,30H,9,11H2,1-6H3,(H,28,31,32)/t16-,18?,20-,24+,38?/m1/s1/i11D2,20D
• InChIKey: GCHUFLRNPXRHNM-CJAVRBGBSA-N
• XLogP: 4.42
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 160945112) is 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is [2H]C([2H])(OP1(=O)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(F)O1)[C@]1(F)C[C@@H](O)[C@]([2H])(n2cc(F)c(=O)[nH]c2=O)O1.

What is the InChIKey of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The InChIKey is GCHUFLRNPXRHNM-CJAVRBGBSA-N. The full InChI is InChI=1S/C24H30F3N2O8P/c1-22(2,3)12-7-13-17(14(8-12)23(4,5)6)36-38(33,37-18(13)26)34-11-24(27)9-16(30)20(35-24)29-10-15(25)19(31)28-21(29)32/h7-8,10,16,18,20,30H,9,11H2,1-6H3,(H,28,31,32)/t16-,18?,20-,24+,38?/m1/s1/i11D2,20D.

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

1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 565.50 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-4-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 160945112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).