[1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium

C22H26FN10O9P2S3+ — CID 163950649

About [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium

[1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 163950649) has the molecular formula C22H26FN10O9P2S3+ and a molecular weight of 751.66 g/mol. Its IUPAC name is [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 163950649
• Molecular Formula: C22H26FN10O9P2S3+
• Molecular Weight: 751.66 g/mol
• Exact Mass: 751.05
• IUPAC Name: [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium
• SMILES: Nc1nc2c(ncn2C2SC(CCO)C(F)C2OP(O)(=S)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3O[P+](=O)S)c(=O)[nH]1
• InChI: InChI=1S/C22H25FN10O9P2S3/c23-9-8(1-2-34)47-20(33-7-29-11-17(33)30-21(25)31-18(11)35)12(9)42-44(37,46)39-4-22-3-38-13(14(22)41-43(36)45)19(40-22)32-6-28-10-15(24)26-5-27-16(10)32/h5-9,12-14,19-20,34H,1-4H2,(H6-,24,25,26,27,30,31,35,36,37,45,46)/p+1
• InChIKey: FPYIBSVCGRINCH-UHFFFAOYSA-O
• XLogP: 0.72
• TPSA: 262.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.66
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium (CID 163950649) is [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium is Nc1nc2c(ncn2C2SC(CCO)C(F)C2OP(O)(=S)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3O[P+](=O)S)c(=O)[nH]1.

What is the InChIKey of [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is FPYIBSVCGRINCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25FN10O9P2S3/c23-9-8(1-2-34)47-20(33-7-29-11-17(33)30-21(25)31-18(11)35)12(9)42-44(37,46)39-4-22-3-38-13(14(22)41-43(36)45)19(40-22)32-6-28-10-15(24)26-5-27-16(10)32/h5-9,12-14,19-20,34H,1-4H2,(H6-,24,25,26,27,30,31,35,36,37,45,46)/p+1.

What are the key properties of [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium?

[1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 751.66 g/mol, XLogP of 0.72, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 163950649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).