[[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C36H52N13O25P4+ — CID 170298263

About [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170298263) has the molecular formula C36H52N13O25P4+ and a molecular weight of 1190.77 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170298263
• Molecular Formula: C36H52N13O25P4+
• Molecular Weight: 1190.77 g/mol
• Exact Mass: 1190.21
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CCn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](CC(=O)N(C)C)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C36H51N13O25P4/c1-5-46-14-49(30-22(46)31(55)44-35(38)43-30)32-23(52)15(8-20(51)45(2)3)16(69-32)9-67-76(59,60)73-78(63,64)74-77(61,62)68-11-18-26(27(65-4)34(71-18)48-13-41-21-28(37)39-12-40-29(21)48)72-75(57,58)66-10-17-24(53)25(54)33(70-17)47-7-6-19(50)42-36(47)56/h6-7,12-18,23-27,32-34,52-54H,5,8-11H2,1-4H3,(H9-,37,38,39,40,42,43,44,50,55,56,57,58,59,60,61,62,63,64)/p+1/t15-,16-,17-,18?,23-,24-,25-,26-,27-,32-,33-,34-/m1/s1
• InChIKey: YSBUNLPUYDSHHJ-ZCGUKCORSA-O
• XLogP: -3.66
• TPSA: 527.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.77
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 170298263) is [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CCn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](CC(=O)N(C)C)[C@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is YSBUNLPUYDSHHJ-ZCGUKCORSA-O. The full InChI is InChI=1S/C36H51N13O25P4/c1-5-46-14-49(30-22(46)31(55)44-35(38)43-30)32-23(52)15(8-20(51)45(2)3)16(69-32)9-67-76(59,60)73-78(63,64)74-77(61,62)68-11-18-26(27(65-4)34(71-18)48-13-41-21-28(37)39-12-40-29(21)48)72-75(57,58)66-10-17-24(53)25(54)33(70-17)47-7-6-19(50)42-36(47)56/h6-7,12-18,23-27,32-34,52-54H,5,8-11H2,1-4H3,(H9-,37,38,39,40,42,43,44,50,55,56,57,58,59,60,61,62,63,64)/p+1/t15-,16-,17-,18?,23-,24-,25-,26-,27-,32-,33-,34-/m1/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1190.77 g/mol, XLogP of -3.66, 22 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2-amino-7-ethyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170298263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).