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

C25H22N4O7 — CID 15115694

IUPAC[(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H]1OC(=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/t17-,19-,20+,23-/m1/s1
InChIKeyOTTXTTKOMBTSFZ-OYWYANMWSA-N
MW490.47 g/mol
LogP2.18
Rot. Bonds7

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

[(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 15115694) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
PubChem CID15115694
Molecular FormulaC25H22N4O7
Molecular Weight490.47 g/mol
Exact Mass490.15
IUPAC Name[(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H]1OC(=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/t17-,19-,20+,23-/m1/s1
InChIKeyOTTXTTKOMBTSFZ-OYWYANMWSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate (CID 15115694) is [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate is COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is OTTXTTKOMBTSFZ-OYWYANMWSA-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/t17-,19-,20+,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-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 [(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15115694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).