2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium

C26H30ClFN9O9P2S2+ — CID 146540821

About 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium

2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium (PubChem CID 146540821) has the molecular formula C26H30ClFN9O9P2S2+ and a molecular weight of 793.11 g/mol. Its IUPAC name is 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium
• PubChem CID: 146540821
• Molecular Formula: C26H30ClFN9O9P2S2+
• Molecular Weight: 793.11 g/mol
• Exact Mass: 792.08
• IUPAC Name: 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium
• SMILES: CC(C)C(=O)Nc1nc2ncn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3OP(O)(=S)OCc3nc4cc(Cl)cnc4n3CCO[P+](=S)OCCC#N)c2c(=O)[nH]1
• InChI: InChI=1S/C26H29ClFN9O9P2S2/c1-13(2)23(39)34-26-33-21-19(24(40)35-26)37(12-31-21)25-20(18(28)16(10-38)45-25)46-48(41,50)44-11-17-32-15-8-14(27)9-30-22(15)36(17)5-7-43-47(49)42-6-3-4-29/h8-9,12-13,16,18,20,25,38H,3,5-7,10-11H2,1-2H3,(H2-,33,34,35,39,40,41,50)/p+1/t16-,18-,20-,25-,48?/m1/s1
• InChIKey: ZDYGFYCWCAZXIP-XOUOVRHZSA-O
• XLogP: 2.88
• TPSA: 233.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.11
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium?

The IUPAC name of 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium (CID 146540821) is 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium.

What is the SMILES notation for 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium?

The canonical SMILES for 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium is CC(C)C(=O)Nc1nc2ncn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3OP(O)(=S)OCc3nc4cc(Cl)cnc4n3CCO[P+](=S)OCCC#N)c2c(=O)[nH]1.

What is the InChIKey of 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium?

The InChIKey is ZDYGFYCWCAZXIP-XOUOVRHZSA-O. The full InChI is InChI=1S/C26H29ClFN9O9P2S2/c1-13(2)23(39)34-26-33-21-19(24(40)35-26)37(12-31-21)25-20(18(28)16(10-38)45-25)46-48(41,50)44-11-17-32-15-8-14(27)9-30-22(15)36(17)5-7-43-47(49)42-6-3-4-29/h8-9,12-13,16,18,20,25,38H,3,5-7,10-11H2,1-2H3,(H2-,33,34,35,39,40,41,50)/p+1/t16-,18-,20-,25-,48?/m1/s1.

What are the key properties of 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium?

2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium has a molecular weight of 793.11 g/mol, XLogP of 2.88, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-2-[[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)-sulfanylidenephosphanium is sourced from PubChem (CID 146540821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).