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

C36H52N15O23P4+ — CID 170326007

About [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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 170326007) has the molecular formula C36H52N15O23P4+ and a molecular weight of 1186.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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: 170326007
• Molecular Formula: C36H52N15O23P4+
• Molecular Weight: 1186.79 g/mol
• Exact Mass: 1186.23
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[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)[C@@H](P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@H]1OC
• InChI: InChI=1S/C36H51N15O23P4/c1-39-26-18-27(41-10-40-26)49(11-42-18)34-24(66-4)25(75(57,58)67-8-16-22(53)23(54)33(71-16)50-12-43-19-28(50)44-35(37)46-30(19)55)17(72-34)9-69-77(61,62)74-78(63,64)73-76(59,60)68-7-15-14(5-6-65-3)21(52)32(70-15)51-13-48(2)20-29(51)45-36(38)47-31(20)56/h10-17,21-25,32-34,52-54H,5-9H2,1-4H3,(H10-,37,38,39,40,41,44,45,46,47,55,56,57,58,59,60,61,62,63,64)/p+1/t14-,15-,16-,17-,21-,22-,23-,24-,25-,32-,33-,34-/m1/s1
• InChIKey: MJWFHFUDSKVOFY-FCQYWQBSSA-O
• XLogP: -2.89
• TPSA: 527.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.79
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	12
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,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 170326007) is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is CNc1ncnc2c1ncn2[C@@H]1O[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)[C@@H](P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@H]1OC.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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 MJWFHFUDSKVOFY-FCQYWQBSSA-O. The full InChI is InChI=1S/C36H51N15O23P4/c1-39-26-18-27(41-10-40-26)49(11-42-18)34-24(66-4)25(75(57,58)67-8-16-22(53)23(54)33(71-16)50-12-43-19-28(50)44-35(37)46-30(19)55)17(72-34)9-69-77(61,62)74-78(63,64)73-76(59,60)68-7-15-14(5-6-65-3)21(52)32(70-15)51-13-48(2)20-29(51)45-36(38)47-31(20)56/h10-17,21-25,32-34,52-54H,5-9H2,1-4H3,(H10-,37,38,39,40,41,44,45,46,47,55,56,57,58,59,60,61,62,63,64)/p+1/t14-,15-,16-,17-,21-,22-,23-,24-,25-,32-,33-,34-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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 1186.79 g/mol, XLogP of -2.89, 22 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-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 170326007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).