[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C23H25N2O9PS — CID 18394890

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 18394890) has the molecular formula C23H25N2O9PS and a molecular weight of 536.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 18394890
• Molecular Formula: C23H25N2O9PS
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.10
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Cc1ccc(Oc2cccc(Cc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O)c(=O)[nH]c3=S)c2)cc1
• InChI: InChI=1S/C23H25N2O9PS/c1-13-5-7-16(8-6-13)33-17-4-2-3-14(10-17)9-15-11-25(23(28)24-21(15)36)22-20(27)19(26)18(34-22)12-32-35(29,30)31/h2-8,10-11,18-20,22,26-27H,9,12H2,1H3,(H,24,28,36)(H2,29,30,31)/t18-,19-,20-,22-/m1/s1
• InChIKey: FTZFJYWXIAPKGO-NXLVEIQXSA-N
• XLogP: 2.33
• TPSA: 163.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 18394890) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is Cc1ccc(Oc2cccc(Cc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O)c(=O)[nH]c3=S)c2)cc1.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is FTZFJYWXIAPKGO-NXLVEIQXSA-N. The full InChI is InChI=1S/C23H25N2O9PS/c1-13-5-7-16(8-6-13)33-17-4-2-3-14(10-17)9-15-11-25(23(28)24-21(15)36)22-20(27)19(26)18(34-22)12-32-35(29,30)31/h2-8,10-11,18-20,22,26-27H,9,12H2,1H3,(H,24,28,36)(H2,29,30,31)/t18-,19-,20-,22-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 536.50 g/mol, XLogP of 2.33, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 18394890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).