[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium

C21H26FN10O10P2S2+ — CID 163914452

About [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 163914452) has the molecular formula C21H26FN10O10P2S2+ and a molecular weight of 723.58 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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 163914452
• Molecular Formula: C21H26FN10O10P2S2+
• Molecular Weight: 723.58 g/mol
• Exact Mass: 723.07
• IUPAC Name: [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: CC1(COP(O)(=S)OC2C(F)C(CO)OC2n2cnc3c(=O)[nH]c(N)nc32)OC(n2cnc3c(N)ncnc32)C(O)C1O[P+](=O)S
• InChI: InChI=1S/C21H25FN10O10P2S2/c1-21(13(41-43(36)45)11(34)18(40-21)31-5-27-9-14(23)25-4-26-15(9)31)3-38-44(37,46)42-12-8(22)7(2-33)39-19(12)32-6-28-10-16(32)29-20(24)30-17(10)35/h4-8,11-13,18-19,33-34H,2-3H2,1H3,(H6-,23,24,25,26,29,30,35,36,37,45,46)/p+1
• InChIKey: VPFIHDNBMWYJBL-UHFFFAOYSA-O
• XLogP: -0.41
• TPSA: 283.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.58
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 163914452) is [2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium is CC1(COP(O)(=S)OC2C(F)C(CO)OC2n2cnc3c(=O)[nH]c(N)nc32)OC(n2cnc3c(N)ncnc32)C(O)C1O[P+](=O)S.

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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is VPFIHDNBMWYJBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN10O10P2S2/c1-21(13(41-43(36)45)11(34)18(40-21)31-5-27-9-14(23)25-4-26-15(9)31)3-38-44(37,46)42-12-8(22)7(2-33)39-19(12)32-6-28-10-16(32)29-20(24)30-17(10)35/h4-8,11-13,18-19,33-34H,2-3H2,1H3,(H6-,23,24,25,26,29,30,35,36,37,45,46)/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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 723.58 g/mol, XLogP of -0.41, 10 rotatable bonds, 7 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-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 163914452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).