1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol

C21H31N2O8PS — CID 156804159

About 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol

1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol (PubChem CID 156804159) has the molecular formula C21H31N2O8PS and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol.

Molecular Properties

• Compound Name: 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol
• PubChem CID: 156804159
• Molecular Formula: C21H31N2O8PS
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol
• SMILES: CC.CO.Cc1ccc2c(c1)COP(OC(O)(O)C1CCC(n3cc(C)c(=S)[nH]c3=O)O1)O2
• InChI: InChI=1S/C18H21N2O7PS.C2H6.CH4O/c1-10-3-4-13-12(7-10)9-24-28(26-13)27-18(22,23)14-5-6-15(25-14)20-8-11(2)16(29)19-17(20)21;2*1-2/h3-4,7-8,14-15,22-23H,5-6,9H2,1-2H3,(H,19,21,29);1-2H3;2H,1H3
• InChIKey: LBGHSOYXVRDWAU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 135.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol?

The IUPAC name of 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol (CID 156804159) is 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol.

What is the SMILES notation for 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol?

The canonical SMILES for 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol is CC.CO.Cc1ccc2c(c1)COP(OC(O)(O)C1CCC(n3cc(C)c(=S)[nH]c3=O)O1)O2.

What is the InChIKey of 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol?

The InChIKey is LBGHSOYXVRDWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O7PS.C2H6.CH4O/c1-10-3-4-13-12(7-10)9-24-28(26-13)27-18(22,23)14-5-6-15(25-14)20-8-11(2)16(29)19-17(20)21;2*1-2/h3-4,7-8,14-15,22-23H,5-6,9H2,1-2H3,(H,19,21,29);1-2H3;2H,1H3.

What are the key properties of 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol?

1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol has a molecular weight of 502.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol is sourced from PubChem (CID 156804159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).