[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium

C21H25F2N10O8P2S2+ — CID 174005997

About [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium

[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium (PubChem CID 174005997) has the molecular formula C21H25F2N10O8P2S2+ and a molecular weight of 709.57 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium
• PubChem CID: 174005997
• Molecular Formula: C21H25F2N10O8P2S2+
• Molecular Weight: 709.57 g/mol
• Exact Mass: 709.07
• IUPAC Name: [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OC2C(F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)C(OC[P+](=O)S)C1F
• InChI: InChI=1S/C21H24F2N10O8P2S2/c22-10-14(37-7-42(35)44)9(40-20(10)32-5-30-12-16(24)26-3-28-18(12)32)2-38-43(36,45)41-15-8(1-34)39-21(11(15)23)33-6-31-13-17(25)27-4-29-19(13)33/h3-6,8-11,14-15,20-21,34H,1-2,7H2,(H5-,24,25,26,27,28,29,35,36,44,45)/p+1/t8-,9-,10?,11?,14?,15?,20-,21-,43?/m1/s1
• InChIKey: MKOXHDZTWZMDJZ-KQIJCNCSSA-O
• XLogP: 0.93
• TPSA: 242.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.57
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium?

The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium (CID 174005997) is [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium.

What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium?

The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OC2C(F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)C(OC[P+](=O)S)C1F.

What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium?

The InChIKey is MKOXHDZTWZMDJZ-KQIJCNCSSA-O. The full InChI is InChI=1S/C21H24F2N10O8P2S2/c22-10-14(37-7-42(35)44)9(40-20(10)32-5-30-12-16(24)26-3-28-18(12)32)2-38-43(36,45)41-15-8(1-34)39-21(11(15)23)33-6-31-13-17(25)27-4-29-19(13)33/h3-6,8-11,14-15,20-21,34H,1-2,7H2,(H5-,24,25,26,27,28,29,35,36,44,45)/p+1/t8-,9-,10?,11?,14?,15?,20-,21-,43?/m1/s1.

What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium?

[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium has a molecular weight of 709.57 g/mol, XLogP of 0.93, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxymethyl-oxo-sulfanylphosphanium is sourced from PubChem (CID 174005997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).