[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate

C35H30N4O9 — CID 13097157

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
SMILESCCOC(=O)Cc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30N4O9/c1-2-44-27(40)18-25-28-31(37-20-36-25)39(21-38-28)32-30(48-35(43)24-16-10-5-11-17-24)29(47-34(42)23-14-8-4-9-15-23)26(46-32)19-45-33(41)22-12-6-3-7-13-22/h3-17,20-21,26,29-30,32H,2,18-19H2,1H3/t26-,29-,30-,32-/m1/s1
InChIKeyIFPHPXNVYKRWBJ-BNXUFIDZSA-N
MW650.64 g/mol
LogP4.14
Rot. Bonds11

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 13097157) has the molecular formula C35H30N4O9 and a molecular weight of 650.64 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
PubChem CID13097157
Molecular FormulaC35H30N4O9
Molecular Weight650.64 g/mol
Exact Mass650.20
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
SMILESCCOC(=O)Cc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30N4O9/c1-2-44-27(40)18-25-28-31(37-20-36-25)39(21-38-28)32-30(48-35(43)24-16-10-5-11-17-24)29(47-34(42)23-14-8-4-9-15-23)26(46-32)19-45-33(41)22-12-6-3-7-13-22/h3-17,20-21,26,29-30,32H,2,18-19H2,1H3/t26-,29-,30-,32-/m1/s1
InChIKeyIFPHPXNVYKRWBJ-BNXUFIDZSA-N
XLogP4.14
TPSA158.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen
CID 157174730
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 10908507
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[3,4-dibenzoyloxy-5-[6-(2-propylimidazol-1-yl)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 73066418
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-[di(cyclobutyl)methylamino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 146628712
[(2S,4S,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;[(2S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 162001590

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate (CID 13097157) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate is CCOC(=O)Cc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is IFPHPXNVYKRWBJ-BNXUFIDZSA-N. The full InChI is InChI=1S/C35H30N4O9/c1-2-44-27(40)18-25-28-31(37-20-36-25)39(21-38-28)32-30(48-35(43)24-16-10-5-11-17-24)29(47-34(42)23-14-8-4-9-15-23)26(46-32)19-45-33(41)22-12-6-3-7-13-22/h3-17,20-21,26,29-30,32H,2,18-19H2,1H3/t26-,29-,30-,32-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 650.64 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 13097157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).