[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate

C25H22N4O7 — CID 23277457

IUPAC[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
SMILESCOc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C25H22N4O7/c1-33-22-18-21(26-13-27-22)29(14-28-18)23-20(36-25(32)16-10-6-3-7-11-16)19(30)17(35-23)12-34-24(31)15-8-4-2-5-9-15/h2-11,13-14,17,19-20,23,30H,12H2,1H3
InChIKeyOTTXTTKOMBTSFZ-UHFFFAOYSA-N
MW490.47 g/mol
LogP2.18
Rot. Bonds7

About [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate

[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 23277457) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
PubChem CID23277457
Molecular FormulaC25H22N4O7
Molecular Weight490.47 g/mol
Exact Mass490.15
IUPAC Name[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
SMILESCOc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C25H22N4O7/c1-33-22-18-21(26-13-27-22)29(14-28-18)23-20(36-25(32)16-10-6-3-7-11-16)19(30)17(35-23)12-34-24(31)15-8-4-2-5-9-15/h2-11,13-14,17,19-20,23,30H,12H2,1H3
InChIKeyOTTXTTKOMBTSFZ-UHFFFAOYSA-N
XLogP2.18
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 13097157
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 15115674
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate (CID 23277457) is [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate is COc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is OTTXTTKOMBTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O7/c1-33-22-18-21(26-13-27-22)29(14-28-18)23-20(36-25(32)16-10-6-3-7-11-16)19(30)17(35-23)12-34-24(31)15-8-4-2-5-9-15/h2-11,13-14,17,19-20,23,30H,12H2,1H3.
What are the key properties of [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 490.47 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 23277457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).