[(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate

C31H47N11O25P4S — CID 176824487

About [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate

[(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate (PubChem CID 176824487) has the molecular formula C31H47N11O25P4S and a molecular weight of 1129.73 g/mol. Its IUPAC name is [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate
• PubChem CID: 176824487
• Molecular Formula: C31H47N11O25P4S
• Molecular Weight: 1129.73 g/mol
• Exact Mass: 1129.14
• IUPAC Name: [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate
• SMILES: COC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](N)C(O)[C@H]2O)[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]2CCS(C)(=O)=O)[C@H]3O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C31H47N11O25P4S/c1-40-11-42(26-16(40)27(46)39-30(34)38-26)29-21-22(45)31(64-29,14(63-21)4-5-72(3,55)56)8-60-70(51,52)67-71(53,54)66-69(49,50)59-7-13-19(65-68(47,48)58-6-12-17(43)18(44)24(33)61-12)20(57-2)28(62-13)41-10-37-15-23(32)35-9-36-25(15)41/h9-14,17-22,24,28-29,43-45H,4-8,33H2,1-3H3,(H8-,32,34,35,36,38,39,46,47,48,49,50,51,52,53,54)/t12-,13-,14+,17+,18?,19+,20?,21?,22-,24-,28-,29-,31+/m1/s1
• InChIKey: QMXIFSURBNSMMW-JECQUZLHSA-N
• XLogP: -5.06
• TPSA: 524.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.73
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	10
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,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate?

The IUPAC name of [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate (CID 176824487) is [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate.

What is the SMILES notation for [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate?

The canonical SMILES for [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate is COC1[C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](N)C(O)[C@H]2O)[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]2CCS(C)(=O)=O)[C@H]3O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate?

The InChIKey is QMXIFSURBNSMMW-JECQUZLHSA-N. The full InChI is InChI=1S/C31H47N11O25P4S/c1-40-11-42(26-16(40)27(46)39-30(34)38-26)29-21-22(45)31(64-29,14(63-21)4-5-72(3,55)56)8-60-70(51,52)67-71(53,54)66-69(49,50)59-7-13-19(65-68(47,48)58-6-12-17(43)18(44)24(33)61-12)20(57-2)28(62-13)41-10-37-15-23(32)35-9-36-25(15)41/h9-14,17-22,24,28-29,43-45H,4-8,33H2,1-3H3,(H8-,32,34,35,36,38,39,46,47,48,49,50,51,52,53,54)/t12-,13-,14+,17+,18?,19+,20?,21?,22-,24-,28-,29-,31+/m1/s1.

What are the key properties of [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate?

[(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate has a molecular weight of 1129.73 g/mol, XLogP of -5.06, 21 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[[[[(1R,3R,6S,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-6-(2-methylsulfonylethyl)-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] phosphate is sourced from PubChem (CID 176824487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).