[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium

C17H26N2O9PS+ — CID 123412170

About [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium

[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium (PubChem CID 123412170) has the molecular formula C17H26N2O9PS+ and a molecular weight of 465.44 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium
• PubChem CID: 123412170
• Molecular Formula: C17H26N2O9PS+
• Molecular Weight: 465.44 g/mol
• Exact Mass: 465.11
• IUPAC Name: [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium
• SMILES: CC1C(CO[P+](=O)OCCSC(=O)C(C)(C)CO)OC(n2ccc(=O)[nH]c2=O)C1O
• InChI: InChI=1S/C17H25N2O9PS/c1-10-11(28-14(13(10)22)19-5-4-12(21)18-16(19)24)8-27-29(25)26-6-7-30-15(23)17(2,3)9-20/h4-5,10-11,13-14,20,22H,6-9H2,1-3H3/p+1
• InChIKey: DFRKDARPPWUUHQ-UHFFFAOYSA-O
• XLogP: 0.40
• TPSA: 157.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.44
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium?

The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium (CID 123412170) is [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium.

What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium?

The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium is CC1C(CO[P+](=O)OCCSC(=O)C(C)(C)CO)OC(n2ccc(=O)[nH]c2=O)C1O.

What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium?

The InChIKey is DFRKDARPPWUUHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N2O9PS/c1-10-11(28-14(13(10)22)19-5-4-12(21)18-16(19)24)8-27-29(25)26-6-7-30-15(23)17(2,3)9-20/h4-5,10-11,13-14,20,22H,6-9H2,1-3H3/p+1.

What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium?

[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium has a molecular weight of 465.44 g/mol, XLogP of 0.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium is sourced from PubChem (CID 123412170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).