1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde

C19H20FN2O9PS — CID 162244333

About 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde

1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde (PubChem CID 162244333) has the molecular formula C19H20FN2O9PS and a molecular weight of 503.42 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
• PubChem CID: 162244333
• Molecular Formula: C19H20FN2O9PS
• Molecular Weight: 503.42 g/mol
• Exact Mass: 503.07
• IUPAC Name: 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
• SMILES: [2H][C@@]1(n2cc(C=O)c(=O)[nH]c2=S)O[C@](F)(COP2(=O)OCc3cc(C)cc(C)c3O2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H20FN2O9PS/c1-9-3-10(2)14-11(4-9)7-28-32(27,31-14)29-8-19(20)15(25)13(24)17(30-19)22-5-12(6-23)16(26)21-18(22)33/h3-6,13,15,17,24-25H,7-8H2,1-2H3,(H,21,26,33)/t13-,15+,17-,19-,32?/m1/s1/i17D
• InChIKey: TZPKRYQANHUXIZ-ARLADIHVSA-N
• XLogP: 1.99
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	1.99
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)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?

The IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde (CID 162244333) is 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?

The canonical SMILES for 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde is [2H][C@@]1(n2cc(C=O)c(=O)[nH]c2=S)O[C@](F)(COP2(=O)OCc3cc(C)cc(C)c3O2)[C@@H](O)[C@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?

The InChIKey is TZPKRYQANHUXIZ-ARLADIHVSA-N. The full InChI is InChI=1S/C19H20FN2O9PS/c1-9-3-10(2)14-11(4-9)7-28-32(27,31-14)29-8-19(20)15(25)13(24)17(30-19)22-5-12(6-23)16(26)21-18(22)33/h3-6,13,15,17,24-25H,7-8H2,1-2H3,(H,21,26,33)/t13-,15+,17-,19-,32?/m1/s1/i17D.

What are the key properties of 1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde?

1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde has a molecular weight of 503.42 g/mol, XLogP of 1.99, 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)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde is sourced from PubChem (CID 162244333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).