[[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C39H56N15O23P4S+ — CID 174111231

About [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 174111231) has the molecular formula C39H56N15O23P4S+ and a molecular weight of 1258.92 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 174111231
• Molecular Formula: C39H56N15O23P4S+
• Molecular Weight: 1258.92 g/mol
• Exact Mass: 1258.23
• IUPAC Name: [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)C2CC(=O)N(C)C)O[C@H]1n1cnc2c1N=CCCC=C2N
• InChI: InChI=1S/C39H55N15O23P4S/c1-50(2)21(55)9-16-18(72-35(25(16)56)54-15-51(3)24-32(54)47-39(42)49-34(24)60)10-69-78(61,62)76-80(65,66)77-79(63,64)70-12-20-28(29(68-4)37(74-20)52-13-44-22-17(40)7-5-6-8-43-30(22)52)75-81(67,82)71-11-19-26(57)27(58)36(73-19)53-14-45-23-31(53)46-38(41)48-33(23)59/h7-8,13-16,18-20,25-29,35-37,56-58H,5-6,9-12,40H2,1-4H3,(H9-,41,42,46,47,48,49,59,60,61,62,63,64,65,66,67,82)/p+1/t16?,18-,19-,20-,25-,26-,27-,28-,29-,35-,36-,37-,81?/m1/s1
• InChIKey: OEWLQJXUXHXLPC-RBSRIVARSA-O
• XLogP: -2.59
• TPSA: 531.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.92
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 174111231) is [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@@H]1[C@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)C2CC(=O)N(C)C)O[C@H]1n1cnc2c1N=CCCC=C2N.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is OEWLQJXUXHXLPC-RBSRIVARSA-O. The full InChI is InChI=1S/C39H55N15O23P4S/c1-50(2)21(55)9-16-18(72-35(25(16)56)54-15-51(3)24-32(54)47-39(42)49-34(24)60)10-69-78(61,62)76-80(65,66)77-79(63,64)70-12-20-28(29(68-4)37(74-20)52-13-44-22-17(40)7-5-6-8-43-30(22)52)75-81(67,82)71-11-19-26(57)27(58)36(73-19)53-14-45-23-31(53)46-38(41)48-33(23)59/h7-8,13-16,18-20,25-29,35-37,56-58H,5-6,9-12,40H2,1-4H3,(H9-,41,42,46,47,48,49,59,60,61,62,63,64,65,66,67,82)/p+1/t16?,18-,19-,20-,25-,26-,27-,28-,29-,35-,36-,37-,81?/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1258.92 g/mol, XLogP of -2.59, 21 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 174111231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).