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

C19H22F2N11O9P2S2+ — CID 147188080

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

[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 147188080) has the molecular formula C19H22F2N11O9P2S2+ and a molecular weight of 712.53 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]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 147188080
• Molecular Formula: C19H22F2N11O9P2S2+
• Molecular Weight: 712.53 g/mol
• Exact Mass: 712.05
• IUPAC Name: [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: Nc1nc2c(ncn2C2OC(CO)C(F)C2OP(O)(=S)OCC2OC(n3nnc4c(N)ncnc43)C(F)C2O[P+](=O)S)c(=O)[nH]1
• InChI: InChI=1S/C19H21F2N11O9P2S2/c20-7-5(1-33)38-18(31-4-26-10-15(31)27-19(23)28-16(10)34)12(7)41-43(36,45)37-2-6-11(40-42(35)44)8(21)17(39-6)32-14-9(29-30-32)13(22)24-3-25-14/h3-8,11-12,17-18,33H,1-2H2,(H6-,22,23,24,25,27,28,30,34,35,36,44,45)/p+1
• InChIKey: PEAPZABVENKANO-UHFFFAOYSA-O
• XLogP: -0.43
• TPSA: 275.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.53
LogP ≤ 5	-0.43
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 [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 147188080) is [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium.

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]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium is Nc1nc2c(ncn2C2OC(CO)C(F)C2OP(O)(=S)OCC2OC(n3nnc4c(N)ncnc43)C(F)C2O[P+](=O)S)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]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is PEAPZABVENKANO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F2N11O9P2S2/c20-7-5(1-33)38-18(31-4-26-10-15(31)27-19(23)28-16(10)34)12(7)41-43(36,45)37-2-6-11(40-42(35)44)8(21)17(39-6)32-14-9(29-30-32)13(22)24-3-25-14/h3-8,11-12,17-18,33H,1-2H2,(H6-,22,23,24,25,27,28,30,34,35,36,44,45)/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]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 712.53 g/mol, XLogP of -0.43, 10 rotatable bonds, 6 hydrogen bond donors, and 19 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]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 147188080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).