[(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C35H45F2N15O24P4 — CID 176824470

About [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 176824470) has the molecular formula C35H45F2N15O24P4 and a molecular weight of 1221.72 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 176824470
• Molecular Formula: C35H45F2N15O24P4
• Molecular Weight: 1221.72 g/mol
• Exact Mass: 1221.17
• IUPAC Name: [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CO[C@H]1C(OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@]23O[C@@H]([n+]4cn(C)c5c(=O)[nH]c(N)nc54)C(O[C@H]2CC(F)F)[C@H]3O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C35H45F2N15O24P4/c1-49-10-52(27-17(49)29(57)48-34(40)46-27)32-22-23(55)35(73-32,13(72-22)3-14(36)37)6-69-79(62,63)76-80(64,65)75-78(60,61)68-5-12-20(21(66-2)31(71-12)50-8-43-15-24(38)41-7-42-25(15)50)74-77(58,59)67-4-11-18(53)19(54)30(70-11)51-9-44-16-26(51)45-33(39)47-28(16)56/h7-14,18-23,30-32,53-55H,3-6H2,1-2H3,(H11-,38,39,40,41,42,45,46,47,48,56,57,58,59,60,61,62,63,64,65)/t11-,12-,13+,18?,19+,20?,21+,22?,23-,30-,31-,32-,35+/m1/s1
• InChIKey: CGMQFQZMSAWEQC-VOLGZHLXSA-N
• XLogP: -3.91
• TPSA: 554.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.72
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

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)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 176824470) is [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CO[C@H]1C(OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@]23O[C@@H]([n+]4cn(C)c5c(=O)[nH]c(N)nc54)C(O[C@H]2CC(F)F)[C@H]3O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is CGMQFQZMSAWEQC-VOLGZHLXSA-N. The full InChI is InChI=1S/C35H45F2N15O24P4/c1-49-10-52(27-17(49)29(57)48-34(40)46-27)32-22-23(55)35(73-32,13(72-22)3-14(36)37)6-69-79(62,63)76-80(64,65)75-78(60,61)68-5-12-20(21(66-2)31(71-12)50-8-43-15-24(38)41-7-42-25(15)50)74-77(58,59)67-4-11-18(53)19(54)30(70-11)51-9-44-16-26(51)45-33(39)47-28(16)56/h7-14,18-23,30-32,53-55H,3-6H2,1-2H3,(H11-,38,39,40,41,42,45,46,47,48,56,57,58,59,60,61,62,63,64,65)/t11-,12-,13+,18?,19+,20?,21+,22?,23-,30-,31-,32-,35+/m1/s1.

What are the key properties of [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 1221.72 g/mol, XLogP of -3.91, 21 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-6-(2,2-difluoroethyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 176824470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).