[(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C45H53N20O17P3 — CID 501008

IUPAC[(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] 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(NCc5ccccc5)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C45H53N20O17P3/c46-35-31-39(54-15-50-35)62(19-58-31)23-73-6-7-74-83(67,68)80-29-9-26(78-44(29)63-20-59-32-36(47)51-16-55-40(32)63)13-76-85(71,72)82-30-10-27(79-45(30)64-21-60-33-37(48)52-17-56-41(33)64)14-75-84(69,70)81-28-8-25(12-66)77-43(28)65-22-61-34-38(53-18-57-42(34)65)49-11-24-4-2-1-3-5-24/h1-5,15-22,25-30,43-45,66H,6-14,23H2,(H,67,68)(H,69,70)(H,71,72)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H,49,53,57)/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1
InChIKeyCJUNTQJETGDOOJ-NJEBJAKLSA-N
MW1238.96 g/mol
LogP2.04
Rot. Bonds25

About [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 501008) has the molecular formula C45H53N20O17P3 and a molecular weight of 1238.96 g/mol. Its IUPAC name is [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID501008
Molecular FormulaC45H53N20O17P3
Molecular Weight1238.96 g/mol
Exact Mass1238.31
IUPAC Name[(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] 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(NCc5ccccc5)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C45H53N20O17P3/c46-35-31-39(54-15-50-35)62(19-58-31)23-73-6-7-74-83(67,68)80-29-9-26(78-44(29)63-20-59-32-36(47)51-16-55-40(32)63)13-76-85(71,72)82-30-10-27(79-45(30)64-21-60-33-37(48)52-17-56-41(33)64)14-75-84(69,70)81-28-8-25(12-66)77-43(28)65-22-61-34-38(53-18-57-42(34)65)49-11-24-4-2-1-3-5-24/h1-5,15-22,25-30,43-45,66H,6-14,23H2,(H,67,68)(H,69,70)(H,71,72)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H,49,53,57)/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1
InChIKeyCJUNTQJETGDOOJ-NJEBJAKLSA-N
XLogP2.04
TPSA488.92 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.96
LogP ≤ 52.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

[[(2~{R},3~{R},4~{S},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
CID 130206040
(N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP
CID 146676950
Benzyl-amp
CID 59310
PSB-12379 disodium
CID 122207761
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130441353
[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657006
[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657037
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)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205924
[[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206144

Frequently Asked Questions

What is the IUPAC name of [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 501008) is [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] 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(NCc5ccccc5)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is CJUNTQJETGDOOJ-NJEBJAKLSA-N. The full InChI is InChI=1S/C45H53N20O17P3/c46-35-31-39(54-15-50-35)62(19-58-31)23-73-6-7-74-83(67,68)80-29-9-26(78-44(29)63-20-59-32-36(47)51-16-55-40(32)63)13-76-85(71,72)82-30-10-27(79-45(30)64-21-60-33-37(48)52-17-56-41(33)64)14-75-84(69,70)81-28-8-25(12-66)77-43(28)65-22-61-34-38(53-18-57-42(34)65)49-11-24-4-2-1-3-5-24/h1-5,15-22,25-30,43-45,66H,6-14,23H2,(H,67,68)(H,69,70)(H,71,72)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H,49,53,57)/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1.
What are the key properties of [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
[(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1238.96 g/mol, XLogP of 2.04, 25 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 501008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).