[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium

C20H24FN10O8P2S3+ — CID 137123414

About [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 137123414) has the molecular formula C20H24FN10O8P2S3+ and a molecular weight of 709.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 137123414
• Molecular Formula: C20H24FN10O8P2S3+
• Molecular Weight: 709.62 g/mol
• Exact Mass: 709.04
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2P(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)[C@@H]2O[P+](=O)S)c(=O)[nH]1
• InChI: InChI=1S/C20H23FN10O8P2S3/c21-8-12(39-40(35)42)6(38-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-37-41(36,43)13-11(33)7(1-32)44-19(13)31-5-27-10-16(31)28-20(23)29-17(10)34/h3-8,11-13,18-19,32-33H,1-2H2,(H6-,22,23,24,25,28,29,34,35,36,42,43)/p+1/t6-,7-,8+,11-,12-,13-,18-,19-,41?/m1/s1
• InChIKey: NQKZLJNBIFGQBJ-JKRGULODSA-O
• XLogP: -0.01
• TPSA: 264.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.62
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	7
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,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 137123414) is [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium is Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2P(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)[C@@H]2O[P+](=O)S)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is NQKZLJNBIFGQBJ-JKRGULODSA-O. The full InChI is InChI=1S/C20H23FN10O8P2S3/c21-8-12(39-40(35)42)6(38-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-37-41(36,43)13-11(33)7(1-32)44-19(13)31-5-27-10-16(31)28-20(23)29-17(10)34/h3-8,11-13,18-19,32-33H,1-2H2,(H6-,22,23,24,25,28,29,34,35,36,42,43)/p+1/t6-,7-,8+,11-,12-,13-,18-,19-,41?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 709.62 g/mol, XLogP of -0.01, 9 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 137123414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).