[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C51H64ClN5O10 — CID 163671993

IUPAC[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)OC[C@@]1(C)O[C@@H](n2cnc3c(NC(=O)C4CC5(CCCCC5)C4)nc(Cl)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C51H64ClN5O10/c1-28-17-30(3)41(35(19-28)64-32(5)58)48(7,8)24-39(60)63-26-50(11)37(66-40(61)25-49(9,10)42-31(4)18-29(2)20-36(42)65-33(6)59)21-38(67-50)57-27-53-43-44(55-47(52)56-45(43)57)54-46(62)34-22-51(23-34)15-13-12-14-16-51/h17-20,27,34,37-38H,12-16,21-26H2,1-11H3,(H,54,55,56,62)/t37-,38+,50+/m0/s1
InChIKeyJDJCFZGGPAIYCL-DWZBIVQGSA-N
MW942.55 g/mol
LogP9.73
Rot. Bonds14

About [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 163671993) has the molecular formula C51H64ClN5O10 and a molecular weight of 942.55 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID163671993
Molecular FormulaC51H64ClN5O10
Molecular Weight942.55 g/mol
Exact Mass941.43
IUPAC Name[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)OC[C@@]1(C)O[C@@H](n2cnc3c(NC(=O)C4CC5(CCCCC5)C4)nc(Cl)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C51H64ClN5O10/c1-28-17-30(3)41(35(19-28)64-32(5)58)48(7,8)24-39(60)63-26-50(11)37(66-40(61)25-49(9,10)42-31(4)18-29(2)20-36(42)65-33(6)59)21-38(67-50)57-27-53-43-44(55-47(52)56-45(43)57)54-46(62)34-22-51(23-34)15-13-12-14-16-51/h17-20,27,34,37-38H,12-16,21-26H2,1-11H3,(H,54,55,56,62)/t37-,38+,50+/m0/s1
InChIKeyJDJCFZGGPAIYCL-DWZBIVQGSA-N
XLogP9.73
TPSA187.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.55
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate with MolForge

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Related Compounds

[2-[4-[[(Z)-4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]but-2-enyl]amino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate
CID 137651139
[(2R,3S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-yl] 3-(2-acetoxy-4,6-dimethyl-phenyl)-3-methyl-butanoate
CID 146347056
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)tetrahydrofuran-3-yl] 3-(2-acetoxy-4,6-dimethyl-phenyl)-3-methyl-butanoate
CID 150358778
[(2R,3S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-3-hydroxy-tetrahydrofuran-2-yl]methyl 3-(2-acetoxy-4,6-dimethyl-phenyl)-3-methyl-butanoate
CID 155685009
[(2R,3S,5R)-3-[3-(2-acetoxy-4,6-dimethyl-phenyl)-3-methyl-butanoyl]oxy-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-tetrahydrofuran-2-yl]methyl 3-(2-acetoxy-4,6-dimethyl-phenyl)-3-methyl-butanoate
CID 156861147
ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[(3-phenoxyphenyl)methyl]butanoate
CID 134338205
[5-(6-Amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 146347057
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
CID 155685043
[2-[2-(6-Amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 155685129
[2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate
CID 155685131
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
CID 155685152
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 155685153

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 163671993) is [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)OC[C@@]1(C)O[C@@H](n2cnc3c(NC(=O)C4CC5(CCCCC5)C4)nc(Cl)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is JDJCFZGGPAIYCL-DWZBIVQGSA-N. The full InChI is InChI=1S/C51H64ClN5O10/c1-28-17-30(3)41(35(19-28)64-32(5)58)48(7,8)24-39(60)63-26-50(11)37(66-40(61)25-49(9,10)42-31(4)18-29(2)20-36(42)65-33(6)59)21-38(67-50)57-27-53-43-44(55-47(52)56-45(43)57)54-46(62)34-22-51(23-34)15-13-12-14-16-51/h17-20,27,34,37-38H,12-16,21-26H2,1-11H3,(H,54,55,56,62)/t37-,38+,50+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 942.55 g/mol, XLogP of 9.73, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-5-[2-chloro-6-(spiro[3.5]nonane-2-carbonylamino)purin-9-yl]-2-methyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 163671993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).