[(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate

C45H54N20O17P3+ — CID 501007

IUPAC[(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ncnc2c1ncn2COCCOP(=O)(O)O[C@@H]1C[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(N)[n+](Cc5ccccc5)cnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C45H53N20O17P3/c46-35-31-39(53-15-50-35)62(18-56-31)23-73-6-7-74-83(67,68)80-29-9-26(78-44(29)63-20-57-32-36(47)51-16-54-40(32)63)13-76-85(71,72)82-30-10-27(79-45(30)64-21-58-33-37(48)52-17-55-41(33)64)14-75-84(69,70)81-28-8-25(12-66)77-43(28)65-22-59-34-38(49)61(19-60-42(34)65)11-24-4-2-1-3-5-24/h1-5,15-22,25-30,43-45,49,66H,6-14,23H2,(H9,46,47,48,50,51,52,53,54,55,67,68,69,70,71,72)/p+1/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1
InChIKeyFHJBUKJTHAQMBB-NJEBJAKLSA-O
MW1239.97 g/mol
LogP0.95
Rot. Bonds24

About [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 501007) has the molecular formula C45H54N20O17P3+ and a molecular weight of 1239.97 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID501007
Molecular FormulaC45H54N20O17P3+
Molecular Weight1239.97 g/mol
Exact Mass1239.32
IUPAC Name[(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ncnc2c1ncn2COCCOP(=O)(O)O[C@@H]1C[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(N)[n+](Cc5ccccc5)cnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C45H53N20O17P3/c46-35-31-39(53-15-50-35)62(18-56-31)23-73-6-7-74-83(67,68)80-29-9-26(78-44(29)63-20-57-32-36(47)51-16-54-40(32)63)13-76-85(71,72)82-30-10-27(79-45(30)64-21-58-33-37(48)52-17-55-41(33)64)14-75-84(69,70)81-28-8-25(12-66)77-43(28)65-22-59-34-38(49)61(19-60-42(34)65)11-24-4-2-1-3-5-24/h1-5,15-22,25-30,43-45,49,66H,6-14,23H2,(H9,46,47,48,50,51,52,53,54,55,67,68,69,70,71,72)/p+1/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1
InChIKeyFHJBUKJTHAQMBB-NJEBJAKLSA-O
XLogP0.95
TPSA493.90 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.97
LogP ≤ 50.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

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'}

Analyze [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate
CID 15332381
2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid
CID 50899387
benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate
CID 158760892
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
CID 53463706
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 124937531
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-phenylethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-phenylethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 10153823
[(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol
CID 21145608
[(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135804497

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate (CID 501007) is [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1ncn2COCCOP(=O)(O)O[C@@H]1C[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(N)[n+](Cc5ccccc5)cnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is FHJBUKJTHAQMBB-NJEBJAKLSA-O. The full InChI is InChI=1S/C45H53N20O17P3/c46-35-31-39(53-15-50-35)62(18-56-31)23-73-6-7-74-83(67,68)80-29-9-26(78-44(29)63-20-57-32-36(47)51-16-54-40(32)63)13-76-85(71,72)82-30-10-27(79-45(30)64-21-58-33-37(48)52-17-55-41(33)64)14-75-84(69,70)81-28-8-25(12-66)77-43(28)65-22-59-34-38(49)61(19-60-42(34)65)11-24-4-2-1-3-5-24/h1-5,15-22,25-30,43-45,49,66H,6-14,23H2,(H9,46,47,48,50,51,52,53,54,55,67,68,69,70,71,72)/p+1/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1.
What are the key properties of [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1239.97 g/mol, XLogP of 0.95, 24 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 501007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).