[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

C11H15N5O6PS+ — CID 137293470

About [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 137293470) has the molecular formula C11H15N5O6PS+ and a molecular weight of 376.31 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 137293470
• Molecular Formula: C11H15N5O6PS+
• Molecular Weight: 376.31 g/mol
• Exact Mass: 376.05
• IUPAC Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: COC1C(O[P+](=O)S)C(CO)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C11H14N5O6PS/c1-20-7-6(22-23(19)24)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H3-,12,14,15,18,19,24)/p+1
• InChIKey: GWOPYRGTAJLVHB-UHFFFAOYSA-O
• XLogP: -0.42
• TPSA: 154.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.31
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 137293470) is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is COC1C(O[P+](=O)S)C(CO)OC1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is GWOPYRGTAJLVHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N5O6PS/c1-20-7-6(22-23(19)24)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H3-,12,14,15,18,19,24)/p+1.

What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 376.31 g/mol, XLogP of -0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 137293470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).