[[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

C11H18N2O13P3S+ — CID 163627837

About [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

[[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium (PubChem CID 163627837) has the molecular formula C11H18N2O13P3S+ and a molecular weight of 511.26 g/mol. Its IUPAC name is [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
• PubChem CID: 163627837
• Molecular Formula: C11H18N2O13P3S+
• Molecular Weight: 511.26 g/mol
• Exact Mass: 510.97
• IUPAC Name: [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
• SMILES: COC1C(n2ccc(=O)[nH]c2=O)OC(C)(COP(=O)(O)OP(=O)(O)O[P+](=O)O)C1S
• InChI: InChI=1S/C11H17N2O13P3S/c1-11(5-23-28(18,19)26-29(20,21)25-27(16)17)8(30)7(22-2)9(24-11)13-4-3-6(14)12-10(13)15/h3-4,7-9H,5H2,1-2H3,(H4-,12,14,15,16,17,18,19,20,21,30)/p+1
• InChIKey: KLKDSCXADQJSHO-UHFFFAOYSA-O
• XLogP: 0.04
• TPSA: 212.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.26
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium (CID 163627837) is [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium is COC1C(n2ccc(=O)[nH]c2=O)OC(C)(COP(=O)(O)OP(=O)(O)O[P+](=O)O)C1S.

What is the InChIKey of [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The InChIKey is KLKDSCXADQJSHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N2O13P3S/c1-11(5-23-28(18,19)26-29(20,21)25-27(16)17)8(30)7(22-2)9(24-11)13-4-3-6(14)12-10(13)15/h3-4,7-9H,5H2,1-2H3,(H4-,12,14,15,16,17,18,19,20,21,30)/p+1.

What are the key properties of [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

[[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium has a molecular weight of 511.26 g/mol, XLogP of 0.04, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 163627837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).