[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C51H71FN20O33P6-4 — CID 158897009

About [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 158897009) has the molecular formula C51H71FN20O33P6-4 and a molecular weight of 1697.08 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 158897009
• Molecular Formula: C51H71FN20O33P6-4
• Molecular Weight: 1697.08 g/mol
• Exact Mass: 1696.29
• IUPAC Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: COC1[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(C)C)nc43)C(F)[C@H]2O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC.COC1[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(C)C)nc43)C(O)[C@H]2OC)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC
• InChI: InChI=1S/C26H39N10O17P3.C25H36FN10O16P3/c1-33(2)26-31-22-15(23(38)32-26)34(3)11-36(22)24-16(37)17(45-4)12(50-24)7-48-54(39,40)52-56(43,44)53-55(41,42)49-8-13-18(46-5)19(47-6)25(51-13)35-10-30-14-20(27)28-9-29-21(14)35;1-33(2)25-31-21-15(22(38)32-25)34(3)10-36(21)23-13(26)16(37)11(49-23)6-47-53(39,40)51-55(43,44)52-54(41,42)48-7-12-17(45-4)18(46-5)24(50-12)35-9-30-14-19(27)28-8-29-20(14)35/h9-13,16-19,24-25,37H,7-8H2,1-6H3,(H5-,27,28,29,31,32,38,39,40,41,42,43,44);8-13,16-18,23-24,37H,6-7H2,1-5H3,(H5-,27,28,29,31,32,38,39,40,41,42,43,44)/p-4/t12-,13-,16?,17+,18?,19+,24-,25-;11-,12-,13?,16+,17?,18+,23-,24-/m11/s1
• InChIKey: XMJDIFVWJBEORJ-UCPLLKGRSA-J
• XLogP: -6.26
• TPSA: 692.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.08
LogP ≤ 5	-6.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

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,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 158897009) is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is COC1[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(C)C)nc43)C(F)[C@H]2O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC.COC1[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(C)C)nc43)C(O)[C@H]2OC)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC.

What is the InChIKey of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is XMJDIFVWJBEORJ-UCPLLKGRSA-J. The full InChI is InChI=1S/C26H39N10O17P3.C25H36FN10O16P3/c1-33(2)26-31-22-15(23(38)32-26)34(3)11-36(22)24-16(37)17(45-4)12(50-24)7-48-54(39,40)52-56(43,44)53-55(41,42)49-8-13-18(46-5)19(47-6)25(51-13)35-10-30-14-20(27)28-9-29-21(14)35;1-33(2)25-31-21-15(22(38)32-25)34(3)10-36(21)23-13(26)16(37)11(49-23)6-47-53(39,40)51-55(43,44)52-54(41,42)48-7-12-17(45-4)18(46-5)24(50-12)35-9-30-14-19(27)28-8-29-20(14)35/h9-13,16-19,24-25,37H,7-8H2,1-6H3,(H5-,27,28,29,31,32,38,39,40,41,42,43,44);8-13,16-18,23-24,37H,6-7H2,1-5H3,(H5-,27,28,29,31,32,38,39,40,41,42,43,44)/p-4/t12-,13-,16?,17+,18?,19+,24-,25-;11-,12-,13?,16+,17?,18+,23-,24-/m11/s1.

What are the key properties of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1697.08 g/mol, XLogP of -6.26, 31 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 158897009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).