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

C37H54N15O24P4+ — CID 170317503

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

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 170317503) has the molecular formula C37H54N15O24P4+ and a molecular weight of 1216.82 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• PubChem CID: 170317503
• Molecular Formula: C37H54N15O24P4+
• Molecular Weight: 1216.82 g/mol
• Exact Mass: 1216.24
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• SMILES: COCCOCC[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O
• InChI: InChI=1S/C37H53N15O24P4/c1-49-14-52(30-21(49)32(57)48-37(40)46-30)33-22(53)15(4-5-68-7-6-66-2)16(72-33)8-70-78(60,61)75-80(64,65)76-79(62,63)71-10-18-26(25(67-3)35(74-18)50-12-43-19-27(38)41-11-42-28(19)50)77(58,59)69-9-17-23(54)24(55)34(73-17)51-13-44-20-29(51)45-36(39)47-31(20)56/h11-18,22-26,33-35,53-55H,4-10H2,1-3H3,(H11-,38,39,40,41,42,45,46,47,48,56,57,58,59,60,61,62,63,64,65)/p+1/t15-,16-,17-,18-,22-,23-,24-,25-,26-,33?,34-,35-/m1/s1
• InChIKey: CVZWQBHBZWHQGC-NHVDGMMCSA-O
• XLogP: -3.33
• TPSA: 551.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.82
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The IUPAC name of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 170317503) is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

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

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is COCCOCC[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O.

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

The InChIKey is CVZWQBHBZWHQGC-NHVDGMMCSA-O. The full InChI is InChI=1S/C37H53N15O24P4/c1-49-14-52(30-21(49)32(57)48-37(40)46-30)33-22(53)15(4-5-68-7-6-66-2)16(72-33)8-70-78(60,61)75-80(64,65)76-79(62,63)71-10-18-26(25(67-3)35(74-18)50-12-43-19-27(38)41-11-42-28(19)50)77(58,59)69-9-17-23(54)24(55)34(73-17)51-13-44-20-29(51)45-36(39)47-31(20)56/h11-18,22-26,33-35,53-55H,4-10H2,1-3H3,(H11-,38,39,40,41,42,45,46,47,48,56,57,58,59,60,61,62,63,64,65)/p+1/t15-,16-,17-,18-,22-,23-,24-,25-,26-,33?,34-,35-/m1/s1.

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

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 1216.82 g/mol, XLogP of -3.33, 24 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-(2-methoxyethoxy)ethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 170317503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).