[(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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate

C45H51N20O17P3-2 — CID 501006

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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-2/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1
InChIKeyFHJBUKJTHAQMBB-NJEBJAKLSA-L
MW1236.95 g/mol
LogP-0.94
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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate (PubChem CID 501006) has the molecular formula C45H51N20O17P3-2 and a molecular weight of 1236.95 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate
PubChem CID501006
Molecular FormulaC45H51N20O17P3-2
Molecular Weight1236.95 g/mol
Exact Mass1236.30
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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-2/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1
InChIKeyFHJBUKJTHAQMBB-NJEBJAKLSA-L
XLogP-0.94
TPSA502.39 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.95
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate with MolForge

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Related Compounds

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Benzyl-amp
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CID 122207761
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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N6-Benzyl Adenosine-5'-Diphosphate
CID 446795
[[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 11433865
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 162671776
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118713664
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205924
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206227
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-methoxypurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130424049
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate (CID 501006) 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate?
The InChIKey is FHJBUKJTHAQMBB-NJEBJAKLSA-L. 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-2/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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate has a molecular weight of 1236.95 g/mol, XLogP of -0.94, 24 rotatable bonds, 5 hydrogen bond donors, and 36 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-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 501006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).