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

C25H34FN2O9P — CID 171581086

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

1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione (PubChem CID 171581086) has the molecular formula C25H34FN2O9P and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
• PubChem CID: 171581086
• Molecular Formula: C25H34FN2O9P
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.22
• IUPAC Name: 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
• SMILES: [2H]C([2H])(OP1(=O)OCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(n2cc(CO)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C25H34FN2O9P/c1-23(2,3)16-7-14-12-34-38(33,37-19(14)17(8-16)24(4,5)6)35-13-25(26)9-18(30)21(36-25)28-10-15(11-29)20(31)27-22(28)32/h7-8,10,18,21,29-30H,9,11-13H2,1-6H3,(H,27,31,32)/t18-,21-,25+,38?/m1/s1/i13D2,21D
• InChIKey: RHWPEXULLJAMGB-BYZRUJTHSA-N
• XLogP: 3.30
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione (CID 171581086) is 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione is [2H]C([2H])(OP1(=O)OCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(n2cc(CO)c(=O)[nH]c2=O)O1.

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

The InChIKey is RHWPEXULLJAMGB-BYZRUJTHSA-N. The full InChI is InChI=1S/C25H34FN2O9P/c1-23(2,3)16-7-14-12-34-38(33,37-19(14)17(8-16)24(4,5)6)35-13-25(26)9-18(30)21(36-25)28-10-15(11-29)20(31)27-22(28)32/h7-8,10,18,21,29-30H,9,11-13H2,1-6H3,(H,27,31,32)/t18-,21-,25+,38?/m1/s1/i13D2,21D.

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

1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione has a molecular weight of 559.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 171581086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).