[[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C38H55N16O24P4+ — CID 169308913

About [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 169308913) has the molecular formula C38H55N16O24P4+ and a molecular weight of 1243.84 g/mol. Its IUPAC name is [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 169308913
• Molecular Formula: C38H55N16O24P4+
• Molecular Weight: 1243.84 g/mol
• Exact Mass: 1243.25
• IUPAC Name: [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[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]2CCN2CCOCC2)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C38H54N16O24P4/c1-50-15-54(31-22(50)33(59)49-38(41)47-31)34-23(55)16(3-4-51-5-7-69-8-6-51)17(73-34)9-71-80(62,63)77-82(66,67)78-81(64,65)72-11-19-26(27(68-2)36(75-19)52-13-44-20-28(39)42-12-43-29(20)52)76-79(60,61)70-10-18-24(56)25(57)35(74-18)53-14-45-21-30(53)46-37(40)48-32(21)58/h12-19,23-27,34-36,55-57H,3-11H2,1-2H3,(H11-,39,40,41,42,43,46,47,48,49,58,59,60,61,62,63,64,65,66,67)/p+1/t16-,17-,18-,19-,23-,24-,25-,26-,27-,34+,35-,36-/m1/s1
• InChIKey: HBQSMNAUJRSOTF-ZEYCAYNZSA-O
• XLogP: -3.73
• TPSA: 554.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.84
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	12
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 [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 169308913) is [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[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]2CCN2CCOCC2)O[C@H]1n1cnc2c(N)ncnc21.

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

The InChIKey is HBQSMNAUJRSOTF-ZEYCAYNZSA-O. The full InChI is InChI=1S/C38H54N16O24P4/c1-50-15-54(31-22(50)33(59)49-38(41)47-31)34-23(55)16(3-4-51-5-7-69-8-6-51)17(73-34)9-71-80(62,63)77-82(66,67)78-81(64,65)72-11-19-26(27(68-2)36(75-19)52-13-44-20-28(39)42-12-43-29(20)52)76-79(60,61)70-10-18-24(56)25(57)35(74-18)53-14-45-21-30(53)46-37(40)48-32(21)58/h12-19,23-27,34-36,55-57H,3-11H2,1-2H3,(H11-,39,40,41,42,43,46,47,48,49,58,59,60,61,62,63,64,65,66,67)/p+1/t16-,17-,18-,19-,23-,24-,25-,26-,27-,34+,35-,36-/m1/s1.

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

[[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1243.84 g/mol, XLogP of -3.73, 22 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-morpholin-4-ylethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 169308913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).