[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium

C21H25FN9O9P2S2+ — CID 158338721

About [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 158338721) has the molecular formula C21H25FN9O9P2S2+ and a molecular weight of 692.56 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 158338721
• Molecular Formula: C21H25FN9O9P2S2+
• Molecular Weight: 692.56 g/mol
• Exact Mass: 692.07
• IUPAC Name: [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2O[P+](=O)S)c(=O)[nH]1
• InChI: InChI=1S/C21H24FN9O9P2S2/c22-12-15(39-41(34)43)11(38-20(12)30-6-26-13-9(23)1-2-25-16(13)30)5-36-42(35,44)40-10-3-8(4-32)37-19(10)31-7-27-14-17(31)28-21(24)29-18(14)33/h1-2,6-8,10-12,15,19-20,32H,3-5H2,(H6-,23,24,25,28,29,33,34,35,43,44)/p+1/t8-,10?,11+,12?,15-,19+,20+,42?/m0/s1
• InChIKey: RZXPDTPWNKECAY-PMWJPAQOSA-O
• XLogP: 0.84
• TPSA: 250.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.56
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 158338721) is [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2O[P+](=O)S)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is RZXPDTPWNKECAY-PMWJPAQOSA-O. The full InChI is InChI=1S/C21H24FN9O9P2S2/c22-12-15(39-41(34)43)11(38-20(12)30-6-26-13-9(23)1-2-25-16(13)30)5-36-42(35,44)40-10-3-8(4-32)37-19(10)31-7-27-14-17(31)28-21(24)29-18(14)33/h1-2,6-8,10-12,15,19-20,32H,3-5H2,(H6-,23,24,25,28,29,33,34,35,43,44)/p+1/t8-,10?,11+,12?,15-,19+,20+,42?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 692.56 g/mol, XLogP of 0.84, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 158338721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).