[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C19H21F2N10O11P2S+ — CID 163779270

About [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 163779270) has the molecular formula C19H21F2N10O11P2S+ and a molecular weight of 697.45 g/mol. Its IUPAC name is [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 163779270
• Molecular Formula: C19H21F2N10O11P2S+
• Molecular Weight: 697.45 g/mol
• Exact Mass: 697.05
• IUPAC Name: [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: Nc1nc2c(ncn2C2OC(CO)C(F)C2OP(O)(=S)OCC2OC(n3nnc4c(=O)[nH]cnc43)C(F)C2O[P+](=O)O)c(=O)[nH]1
• InChI: InChI=1S/C19H20F2N10O11P2S/c20-7-5(1-32)39-18(30-4-25-9-14(30)26-19(22)27-16(9)34)12(7)42-44(37,45)38-2-6-11(41-43(35)36)8(21)17(40-6)31-13-10(28-29-31)15(33)24-3-23-13/h3-8,11-12,17-18,32H,1-2H2,(H5-,22,23,24,26,27,29,33,34,35,36,37,45)/p+1
• InChIKey: ARNOKVOLNKFHRM-UHFFFAOYSA-O
• XLogP: -1.65
• TPSA: 289.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.45
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 163779270) is [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is Nc1nc2c(ncn2C2OC(CO)C(F)C2OP(O)(=S)OCC2OC(n3nnc4c(=O)[nH]cnc43)C(F)C2O[P+](=O)O)c(=O)[nH]1.

What is the InChIKey of [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is ARNOKVOLNKFHRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F2N10O11P2S/c20-7-5(1-32)39-18(30-4-25-9-14(30)26-19(22)27-16(9)34)12(7)42-44(37,45)38-2-6-11(41-43(35)36)8(21)17(40-6)31-13-10(28-29-31)15(33)24-3-23-13/h3-8,11-12,17-18,32H,1-2H2,(H5-,22,23,24,26,27,29,33,34,35,36,37,45)/p+1.

What are the key properties of [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 697.45 g/mol, XLogP of -1.65, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 163779270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).