[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate

C45H50N20O20P3-3 — CID 501009

IUPAC[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
SMILESNc1ncnc2c1ncn2COCCOP(=O)([O-])O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(NCc5ccccc5)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C45H53N20O20P3/c46-35-25-39(54-12-50-35)62(16-58-25)20-76-6-7-77-86(70,71)83-33-30(68)23(81-44(33)63-17-59-26-36(47)51-13-55-40(26)63)10-79-88(74,75)85-34-31(69)24(82-45(34)64-18-60-27-37(48)52-14-56-41(27)64)11-78-87(72,73)84-32-29(67)22(9-66)80-43(32)65-19-61-28-38(53-15-57-42(28)65)49-8-21-4-2-1-3-5-21/h1-5,12-19,22-24,29-34,43-45,66-69H,6-11,20H2,(H,70,71)(H,72,73)(H,74,75)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H,49,53,57)/p-3/t22-,23-,24-,29-,30-,31-,32-,33-,34-,43-,44-,45-/m1/s1
InChIKeyVYYNHGKGEPEGDB-PGVFQOOMSA-K
MW1283.94 g/mol
LogP-2.94
Rot. Bonds25

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate (PubChem CID 501009) has the molecular formula C45H50N20O20P3-3 and a molecular weight of 1283.94 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
PubChem CID501009
Molecular FormulaC45H50N20O20P3-3
Molecular Weight1283.94 g/mol
Exact Mass1283.27
IUPAC Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
SMILESNc1ncnc2c1ncn2COCCOP(=O)([O-])O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(NCc5ccccc5)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C45H53N20O20P3/c46-35-25-39(54-12-50-35)62(16-58-25)20-76-6-7-77-86(70,71)83-33-30(68)23(81-44(33)63-17-59-26-36(47)51-13-55-40(26)63)10-79-88(74,75)85-34-31(69)24(82-45(34)64-18-60-27-37(48)52-14-56-41(27)64)11-78-87(72,73)84-32-29(67)22(9-66)80-43(32)65-19-61-28-38(53-15-57-42(28)65)49-8-21-4-2-1-3-5-21/h1-5,12-19,22-24,29-34,43-45,66-69H,6-11,20H2,(H,70,71)(H,72,73)(H,74,75)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H,49,53,57)/p-3/t22-,23-,24-,29-,30-,31-,32-,33-,34-,43-,44-,45-/m1/s1
InChIKeyVYYNHGKGEPEGDB-PGVFQOOMSA-K
XLogP-2.94
TPSA558.10 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.94
LogP ≤ 5-2.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate with MolForge

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Launch Full Analysis

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-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate (CID 501009) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate is Nc1ncnc2c1ncn2COCCOP(=O)([O-])O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]3[C@H](O)[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 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate?
The InChIKey is VYYNHGKGEPEGDB-PGVFQOOMSA-K. The full InChI is InChI=1S/C45H53N20O20P3/c46-35-25-39(54-12-50-35)62(16-58-25)20-76-6-7-77-86(70,71)83-33-30(68)23(81-44(33)63-17-59-26-36(47)51-13-55-40(26)63)10-79-88(74,75)85-34-31(69)24(82-45(34)64-18-60-27-37(48)52-14-56-41(27)64)11-78-87(72,73)84-32-29(67)22(9-66)80-43(32)65-19-61-28-38(53-15-57-42(28)65)49-8-21-4-2-1-3-5-21/h1-5,12-19,22-24,29-34,43-45,66-69H,6-11,20H2,(H,70,71)(H,72,73)(H,74,75)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H,49,53,57)/p-3/t22-,23-,24-,29-,30-,31-,32-,33-,34-,43-,44-,45-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate?
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate has a molecular weight of 1283.94 g/mol, XLogP of -2.94, 25 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate is sourced from PubChem (CID 501009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).