[(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate

C27H26N4O6 — CID 152893623

IUPAC[(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
SMILESCc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(C)C)c(=O)[nH]1
InChIInChI=1S/C27H26N4O6/c1-16-29-22-20(23(32)30-16)28-15-31(22)26-27(2,3)21(37-25(34)18-12-8-5-9-13-18)19(36-26)14-35-24(33)17-10-6-4-7-11-17/h4-13,15,19,21,26H,14H2,1-3H3,(H,29,30,32)/t19-,21-,26-/m1/s1
InChIKeyUDXSWFABVKIQHD-NYUJMHJJSA-N
MW502.53 g/mol
LogP3.43
Rot. Bonds6

About [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 152893623) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
PubChem CID152893623
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name[(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
SMILESCc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(C)C)c(=O)[nH]1
InChIInChI=1S/C27H26N4O6/c1-16-29-22-20(23(32)30-16)28-15-31(22)26-27(2,3)21(37-25(34)18-12-8-5-9-13-18)19(36-26)14-35-24(33)17-10-6-4-7-11-17/h4-13,15,19,21,26H,14H2,1-3H3,(H,29,30,32)/t19-,21-,26-/m1/s1
InChIKeyUDXSWFABVKIQHD-NYUJMHJJSA-N
XLogP3.43
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate 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

[(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 137216248
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 58981367
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 66804722
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 141468512
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90448694

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate (CID 152893623) is [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate is Cc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(C)C)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is UDXSWFABVKIQHD-NYUJMHJJSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-16-29-22-20(23(32)30-16)28-15-31(22)26-27(2,3)21(37-25(34)18-12-8-5-9-13-18)19(36-26)14-35-24(33)17-10-6-4-7-11-17/h4-13,15,19,21,26H,14H2,1-3H3,(H,29,30,32)/t19-,21-,26-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 502.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 152893623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).