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

C39H56N16O25P4 — CID 169308800

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

[(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate (PubChem CID 169308800) has the molecular formula C39H56N16O25P4 and a molecular weight of 1272.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate
• PubChem CID: 169308800
• Molecular Formula: C39H56N16O25P4
• Molecular Weight: 1272.86 g/mol
• Exact Mass: 1272.26
• IUPAC Name: [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate
• SMILES: CCCCCNC(=O)OC[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C39H56N16O25P4/c1-4-5-6-7-43-39(61)71-8-16-17(75-34(23(16)56)55-15-52(2)22-31(55)49-38(42)51-33(22)60)9-73-82(64,65)79-84(68,69)80-83(66,67)74-11-19-26(27(70-3)36(77-19)53-13-46-20-28(40)44-12-45-29(20)53)78-81(62,63)72-10-18-24(57)25(58)35(76-18)54-14-47-21-30(54)48-37(41)50-32(21)59/h12-19,23-27,34-36,56-58H,4-11H2,1-3H3,(H12-,40,41,42,43,44,45,48,49,50,51,59,60,61,62,63,64,65,66,67,68,69)/t16-,17-,18-,19-,23-,24-,25-,26-,27-,34-,35-,36-/m1/s1
• InChIKey: YKFXXHBBDLQKIS-LKABBQFGSA-N
• XLogP: -3.17
• TPSA: 583.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.86
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

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

The IUPAC name of [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate (CID 169308800) is [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate is CCCCCNC(=O)OC[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate?

The InChIKey is YKFXXHBBDLQKIS-LKABBQFGSA-N. The full InChI is InChI=1S/C39H56N16O25P4/c1-4-5-6-7-43-39(61)71-8-16-17(75-34(23(16)56)55-15-52(2)22-31(55)49-38(42)51-33(22)60)9-73-82(64,65)79-84(68,69)80-83(66,67)74-11-19-26(27(70-3)36(77-19)53-13-46-20-28(40)44-12-45-29(20)53)78-81(62,63)72-10-18-24(57)25(58)35(76-18)54-14-47-21-30(54)48-37(41)50-32(21)59/h12-19,23-27,34-36,56-58H,4-11H2,1-3H3,(H12-,40,41,42,43,44,45,48,49,50,51,59,60,61,62,63,64,65,66,67,68,69)/t16-,17-,18-,19-,23-,24-,25-,26-,27-,34-,35-,36-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate?

[(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate has a molecular weight of 1272.86 g/mol, XLogP of -3.17, 25 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(pentylcarbamoyloxymethyl)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]methyl phosphate is sourced from PubChem (CID 169308800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).