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

C18H20FN2O10PS — CID 158925634

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

1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 158925634) has the molecular formula C18H20FN2O10PS and a molecular weight of 508.41 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
• PubChem CID: 158925634
• Molecular Formula: C18H20FN2O10PS
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.07
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
• SMILES: [2H]C([2H])(OP1(=O)OCc2cccc(OC)c2O1)[C@@]1(F)O[C@@H](n2cc(CO)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H20FN2O10PS/c1-27-11-4-2-3-9-7-28-32(26,31-13(9)11)29-8-18(19)14(24)12(23)16(30-18)21-5-10(6-22)15(33)20-17(21)25/h2-5,12,14,16,22-24H,6-8H2,1H3,(H,20,25,33)/t12-,14+,16-,18-,32?/m1/s1/i8D2
• InChIKey: UMVMKUXMHYPHTP-XKOGARJPSA-N
• XLogP: 1.06
• TPSA: 161.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one (CID 158925634) is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one.

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

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

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

The InChIKey is UMVMKUXMHYPHTP-XKOGARJPSA-N. The full InChI is InChI=1S/C18H20FN2O10PS/c1-27-11-4-2-3-9-7-28-32(26,31-13(9)11)29-8-18(19)14(24)12(23)16(30-18)21-5-10(6-22)15(33)20-17(21)25/h2-5,12,14,16,22-24H,6-8H2,1H3,(H,20,25,33)/t12-,14+,16-,18-,32?/m1/s1/i8D2.

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

1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 508.41 g/mol, XLogP of 1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 158925634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).