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

C33H43N15O24P4 — CID 176824465

About [(2R,4S,5R)-2-[[[[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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 176824465) has the molecular formula C33H43N15O24P4 and a molecular weight of 1157.68 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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: 176824465
• Molecular Formula: C33H43N15O24P4
• Molecular Weight: 1157.68 g/mol
• Exact Mass: 1157.16
• IUPAC Name: [(2R,4S,5R)-2-[[[[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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@@]23COC([C@H]([n+]4cn(C)c5c(=O)[nH]c(N)nc54)O2)[C@H]3O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C33H43N15O24P4/c1-45-10-48(25-15(45)27(53)44-32(36)42-25)30-20-21(51)33(69-30,5-63-20)6-66-75(58,59)72-76(60,61)71-74(56,57)65-4-12-18(19(62-2)29(68-12)46-8-39-13-22(34)37-7-38-23(13)46)70-73(54,55)64-3-11-16(49)17(50)28(67-11)47-9-40-14-24(47)41-31(35)43-26(14)52/h7-12,16-21,28-30,49-51H,3-6H2,1-2H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/t11-,12-,16?,17+,18?,19+,20?,21-,28-,29-,30-,33-/m1/s1
• InChIKey: LEGBRHRJSCUHKB-ALVHCUJNSA-N
• XLogP: -4.93
• TPSA: 554.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.68
LogP ≤ 5	-4.93
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,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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 176824465) is [(2R,4S,5R)-2-[[[[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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@@]23COC([C@H]([n+]4cn(C)c5c(=O)[nH]c(N)nc54)O2)[C@H]3O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,4S,5R)-2-[[[[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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 LEGBRHRJSCUHKB-ALVHCUJNSA-N. The full InChI is InChI=1S/C33H43N15O24P4/c1-45-10-48(25-15(45)27(53)44-32(36)42-25)30-20-21(51)33(69-30,5-63-20)6-66-75(58,59)72-76(60,61)71-74(56,57)65-4-12-18(19(62-2)29(68-12)46-8-39-13-22(34)37-7-38-23(13)46)70-73(54,55)64-3-11-16(49)17(50)28(67-11)47-9-40-14-24(47)41-31(35)43-26(14)52/h7-12,16-21,28-30,49-51H,3-6H2,1-2H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/t11-,12-,16?,17+,18?,19+,20?,21-,28-,29-,30-,33-/m1/s1.

What are the key properties of [(2R,4S,5R)-2-[[[[[(1R,3R,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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 1157.68 g/mol, XLogP of -4.93, 19 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,7R)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-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 176824465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).