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

C18H18FN2O9PS — CID 162142036

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

1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde (PubChem CID 162142036) has the molecular formula C18H18FN2O9PS and a molecular weight of 490.40 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde
• PubChem CID: 162142036
• Molecular Formula: C18H18FN2O9PS
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.06
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde
• SMILES: [2H]C([2H])(OP1(=O)OCc2cccc(C)c2O1)[C@@]1(F)O[C@@H](n2cc(C=O)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H18FN2O9PS/c1-9-3-2-4-10-7-27-31(26,30-13(9)10)28-8-18(19)14(24)12(23)16(29-18)21-5-11(6-22)15(32)20-17(21)25/h2-6,12,14,16,23-24H,7-8H2,1H3,(H,20,25,32)/t12-,14+,16-,18-,31?/m1/s1/i8D2
• InChIKey: QLFKJVOCDZPVDC-YLTSALTLSA-N
• XLogP: 1.68
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	1.68
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde (CID 162142036) is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde.

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

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde is [2H]C([2H])(OP1(=O)OCc2cccc(C)c2O1)[C@@]1(F)O[C@@H](n2cc(C=O)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O.

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

The InChIKey is QLFKJVOCDZPVDC-YLTSALTLSA-N. The full InChI is InChI=1S/C18H18FN2O9PS/c1-9-3-2-4-10-7-27-31(26,30-13(9)10)28-8-18(19)14(24)12(23)16(29-18)21-5-11(6-22)15(32)20-17(21)25/h2-6,12,14,16,23-24H,7-8H2,1H3,(H,20,25,32)/t12-,14+,16-,18-,31?/m1/s1/i8D2.

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

1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde has a molecular weight of 490.40 g/mol, XLogP of 1.68, 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-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde is sourced from PubChem (CID 162142036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).