4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid

C51H60N8O9Si — CID 71546238

IUPAC4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(-n5nc(C)cc5C)nc(-n5nc(C)cc5C)nc43)[C@H](OC(=O)CCC(=O)O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H60N8O9Si/c1-31-27-33(3)58(55-31)47-43-46(53-49(54-47)59-34(4)28-32(2)56-59)57(30-52-43)48-45(67-42(62)26-25-41(60)61)44(68-69(10,11)50(5,6)7)40(66-48)29-65-51(35-15-13-12-14-16-35,36-17-21-38(63-8)22-18-36)37-19-23-39(64-9)24-20-37/h12-24,27-28,30,40,44-45,48H,25-26,29H2,1-11H3,(H,60,61)/t40-,44-,45-,48-/m1/s1
InChIKeyXWUOIEAUDAGQOG-FXWWPSNSSA-N
MW957.17 g/mol
LogP8.52
Rot. Bonds17

About 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 71546238) has the molecular formula C51H60N8O9Si and a molecular weight of 957.17 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
PubChem CID71546238
Molecular FormulaC51H60N8O9Si
Molecular Weight957.17 g/mol
Exact Mass956.43
IUPAC Name4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(-n5nc(C)cc5C)nc(-n5nc(C)cc5C)nc43)[C@H](OC(=O)CCC(=O)O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H60N8O9Si/c1-31-27-33(3)58(55-31)47-43-46(53-49(54-47)59-34(4)28-32(2)56-59)57(30-52-43)48-45(67-42(62)26-25-41(60)61)44(68-69(10,11)50(5,6)7)40(66-48)29-65-51(35-15-13-12-14-16-35,36-17-21-38(63-8)22-18-36)37-19-23-39(64-9)24-20-37/h12-24,27-28,30,40,44-45,48H,25-26,29H2,1-11H3,(H,60,61)/t40-,44-,45-,48-/m1/s1
InChIKeyXWUOIEAUDAGQOG-FXWWPSNSSA-N
XLogP8.52
TPSA188.99 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.17
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 102082461
4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 175676895
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide
CID 164586582
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
tert-butyl N-[9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-chloropurin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140883794
7-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3H-imidazo[4,5-d]triazin-4-one
CID 135466907
3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 140856538
N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide
CID 162345886
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid (CID 71546238) is 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(-n5nc(C)cc5C)nc(-n5nc(C)cc5C)nc43)[C@H](OC(=O)CCC(=O)O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is XWUOIEAUDAGQOG-FXWWPSNSSA-N. The full InChI is InChI=1S/C51H60N8O9Si/c1-31-27-33(3)58(55-31)47-43-46(53-49(54-47)59-34(4)28-32(2)56-59)57(30-52-43)48-45(67-42(62)26-25-41(60)61)44(68-69(10,11)50(5,6)7)40(66-48)29-65-51(35-15-13-12-14-16-35,36-17-21-38(63-8)22-18-36)37-19-23-39(64-9)24-20-37/h12-24,27-28,30,40,44-45,48H,25-26,29H2,1-11H3,(H,60,61)/t40-,44-,45-,48-/m1/s1.
What are the key properties of 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid?
4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 957.17 g/mol, XLogP of 8.52, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 71546238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).