[(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C51H55N15O16P2 — CID 11818742

IUPAC[(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESO=P(O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O)[C@@H]1O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C51H55N15O16P2/c67-19-31-38(69)41(50(78-31)65-26-62-35-44(56-23-59-47(35)65)53-17-29-12-6-2-7-13-29)81-84(74,75)77-21-33-39(70)42(51(80-33)66-27-63-36-45(57-24-60-48(36)66)54-18-30-14-8-3-9-15-30)82-83(72,73)76-20-32-37(68)40(71)49(79-32)64-25-61-34-43(55-22-58-46(34)64)52-16-28-10-4-1-5-11-28/h1-15,22-27,31-33,37-42,49-51,67-71H,16-21H2,(H,72,73)(H,74,75)(H,52,55,58)(H,53,56,59)(H,54,57,60)/t31-,32-,33-,37-,38-,39-,40-,41-,42-,49-,50-,51-/m1/s1
InChIKeyDTLMYOCFJJGKRQ-KTJGQANQSA-N
MW1196.04 g/mol
LogP2.47
Rot. Bonds23

About [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 11818742) has the molecular formula C51H55N15O16P2 and a molecular weight of 1196.04 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID11818742
Molecular FormulaC51H55N15O16P2
Molecular Weight1196.04 g/mol
Exact Mass1195.34
IUPAC Name[(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESO=P(O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O)[C@@H]1O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C51H55N15O16P2/c67-19-31-38(69)41(50(78-31)65-26-62-35-44(56-23-59-47(35)65)53-17-29-12-6-2-7-13-29)81-84(74,75)77-21-33-39(70)42(51(80-33)66-27-63-36-45(57-24-60-48(36)66)54-18-30-14-8-3-9-15-30)82-83(72,73)76-20-32-37(68)40(71)49(79-32)64-25-61-34-43(55-22-58-46(34)64)52-16-28-10-4-1-5-11-28/h1-15,22-27,31-33,37-42,49-51,67-71H,16-21H2,(H,72,73)(H,74,75)(H,52,55,58)(H,53,56,59)(H,54,57,60)/t31-,32-,33-,37-,38-,39-,40-,41-,42-,49-,50-,51-/m1/s1
InChIKeyDTLMYOCFJJGKRQ-KTJGQANQSA-N
XLogP2.47
TPSA407.25 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.04
LogP ≤ 52.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate with MolForge

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Related Compounds

Benzyladenosine
CID 92208
[[(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
Adenosine-derived inhibitor, 6
CID 13965968
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 11818742) is [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is O=P(O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O)[C@@H]1O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is DTLMYOCFJJGKRQ-KTJGQANQSA-N. The full InChI is InChI=1S/C51H55N15O16P2/c67-19-31-38(69)41(50(78-31)65-26-62-35-44(56-23-59-47(35)65)53-17-29-12-6-2-7-13-29)81-84(74,75)77-21-33-39(70)42(51(80-33)66-27-63-36-45(57-24-60-48(36)66)54-18-30-14-8-3-9-15-30)82-83(72,73)76-20-32-37(68)40(71)49(79-32)64-25-61-34-43(55-22-58-46(34)64)52-16-28-10-4-1-5-11-28/h1-15,22-27,31-33,37-42,49-51,67-71H,16-21H2,(H,72,73)(H,74,75)(H,52,55,58)(H,53,56,59)(H,54,57,60)/t31-,32-,33-,37-,38-,39-,40-,41-,42-,49-,50-,51-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
[(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1196.04 g/mol, XLogP of 2.47, 23 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 11818742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).