[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C34H46F3N12O25P4+ — CID 169308570

About [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 169308570) has the molecular formula C34H46F3N12O25P4+ and a molecular weight of 1203.69 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 169308570
• Molecular Formula: C34H46F3N12O25P4+
• Molecular Weight: 1203.69 g/mol
• Exact Mass: 1203.16
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[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)[C@@H]2CCOC(F)(F)F)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C34H45F3N12O25P4/c1-46-12-49(27-19(46)28(54)45-32(39)44-27)29-20(51)13(4-6-65-34(35,36)37)14(69-29)7-67-76(58,59)73-78(62,63)74-77(60,61)68-9-16-23(24(64-2)31(71-16)48-11-42-18-25(38)40-10-41-26(18)48)72-75(56,57)66-8-15-21(52)22(53)30(70-15)47-5-3-17(50)43-33(47)55/h3,5,10-16,20-24,29-31,51-53H,4,6-9H2,1-2H3,(H9-,38,39,40,41,43,44,45,50,54,55,56,57,58,59,60,61,62,63)/p+1/t13-,14-,15-,16-,20-,21-,22-,23-,24-,29-,30-,31-/m1/s1
• InChIKey: WRNCFEVGAXNOGV-XWBHNWPLSA-O
• XLogP: -2.69
• TPSA: 516.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.69
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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 [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 169308570) is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[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)[C@@H]2CCOC(F)(F)F)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is WRNCFEVGAXNOGV-XWBHNWPLSA-O. The full InChI is InChI=1S/C34H45F3N12O25P4/c1-46-12-49(27-19(46)28(54)45-32(39)44-27)29-20(51)13(4-6-65-34(35,36)37)14(69-29)7-67-76(58,59)73-78(62,63)74-77(60,61)68-9-16-23(24(64-2)31(71-16)48-11-42-18-25(38)40-10-41-26(18)48)72-75(56,57)66-8-15-21(52)22(53)30(70-15)47-5-3-17(50)43-33(47)55/h3,5,10-16,20-24,29-31,51-53H,4,6-9H2,1-2H3,(H9-,38,39,40,41,43,44,45,50,54,55,56,57,58,59,60,61,62,63)/p+1/t13-,14-,15-,16-,20-,21-,22-,23-,24-,29-,30-,31-/m1/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1203.69 g/mol, XLogP of -2.69, 22 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(trifluoromethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 169308570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).