[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C47H48ClFN9O12P2S+ — CID 153488534

About [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 153488534) has the molecular formula C47H48ClFN9O12P2S+ and a molecular weight of 1079.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 153488534
• Molecular Formula: C47H48ClFN9O12P2S+
• Molecular Weight: 1079.42 g/mol
• Exact Mass: 1078.23
• IUPAC Name: [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: [C-]#[N+]CCOP(=S)(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cc(Cl)cnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F
• InChI: InChI=1S/C47H47ClFN9O12P2S/c1-28(2)43(59)55-46-54-42-39(44(60)56-46)52-27-58(42)45-40(70-71(61)62)38(49)36(69-45)25-68-72(73,66-21-19-50-3)67-22-20-57-37(53-35-23-32(48)24-51-41(35)57)26-65-47(29-9-7-6-8-10-29,30-11-15-33(63-4)16-12-30)31-13-17-34(64-5)18-14-31/h6-18,23-24,27-28,36,38,40,45H,19-22,25-26H2,1-2,4-5H3,(H2-,54,55,56,59,60,61,62)/p+1/t36-,38-,40-,45-,72?/m1/s1
• InChIKey: DRAVQBDOSABKGI-OAMPKBROSA-O
• XLogP: 7.80
• TPSA: 238.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.42
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 153488534) is [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is [C-]#[N+]CCOP(=S)(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cc(Cl)cnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F.

What is the InChIKey of [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is DRAVQBDOSABKGI-OAMPKBROSA-O. The full InChI is InChI=1S/C47H47ClFN9O12P2S/c1-28(2)43(59)55-46-54-42-39(44(60)56-46)52-27-58(42)45-40(70-71(61)62)38(49)36(69-45)25-68-72(73,66-21-19-50-3)67-22-20-57-37(53-35-23-32(48)24-51-41(35)57)26-65-47(29-9-7-6-8-10-29,30-11-15-33(63-4)16-12-30)31-13-17-34(64-5)18-14-31/h6-18,23-24,27-28,36,38,40,45H,19-22,25-26H2,1-2,4-5H3,(H2-,54,55,56,59,60,61,62)/p+1/t36-,38-,40-,45-,72?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1079.42 g/mol, XLogP of 7.80, 23 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 153488534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).