[(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium

C22H24F2N9O9P2S3+ — CID 160698959

About [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium

[(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 160698959) has the molecular formula C22H24F2N9O9P2S3+ and a molecular weight of 754.63 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 160698959
• Molecular Formula: C22H24F2N9O9P2S3+
• Molecular Weight: 754.63 g/mol
• Exact Mass: 754.03
• IUPAC Name: [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@H](CO)C(F)(F)[C@H]2OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(N)ccnc54)O2)[C@@H]3O[P+](=O)S)c(=O)[nH]1
• InChI: InChI=1S/C22H23F2N9O9P2S3/c23-22(24)9(3-34)47-19(33-7-29-11-16(33)30-20(26)31-17(11)35)14(22)42-44(37,46)39-5-21-4-38-12(13(21)41-43(36)45)18(40-21)32-6-28-10-8(25)1-2-27-15(10)32/h1-2,6-7,9,12-14,18-19,34H,3-5H2,(H6-,25,26,27,30,31,35,36,37,45,46)/p+1/t9-,12-,13+,14+,18-,19-,21-,44?/m1/s1
• InChIKey: SZNYHFHKSXZPIL-PKSWLFOSSA-O
• XLogP: 1.23
• TPSA: 250.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.63
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	6
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 [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium (CID 160698959) is [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium is Nc1nc2c(ncn2[C@@H]2S[C@H](CO)C(F)(F)[C@H]2OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(N)ccnc54)O2)[C@@H]3O[P+](=O)S)c(=O)[nH]1.

What is the InChIKey of [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is SZNYHFHKSXZPIL-PKSWLFOSSA-O. The full InChI is InChI=1S/C22H23F2N9O9P2S3/c23-22(24)9(3-34)47-19(33-7-29-11-16(33)30-20(26)31-17(11)35)14(22)42-44(37,46)39-5-21-4-38-12(13(21)41-43(36)45)18(40-21)32-6-28-10-8(25)1-2-27-15(10)32/h1-2,6-7,9,12-14,18-19,34H,3-5H2,(H6-,25,26,27,30,31,35,36,37,45,46)/p+1/t9-,12-,13+,14+,18-,19-,21-,44?/m1/s1.

What are the key properties of [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium?

[(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 754.63 g/mol, XLogP of 1.23, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,7S)-3-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-[[[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4,4-difluoro-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 160698959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).