[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

C31H24FN5O6 — CID 54254411

IUPAC[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F)c1ccccc1
InChIInChI=1S/C31H24FN5O6/c32-23-25(43-31(40)21-14-8-3-9-15-21)22(16-41-30(39)20-12-6-2-7-13-20)42-29(23)37-18-35-24-26(33-17-34-27(24)37)36-28(38)19-10-4-1-5-11-19/h1-15,17-18,22-23,25,29H,16H2,(H,33,34,36,38)/t22-,23+,25-,29-/m1/s1
InChIKeyQYZQBTPWIBSTSX-WJCHFDDQSA-N
MW581.56 g/mol
LogP4.40
Rot. Bonds8

About [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 54254411) has the molecular formula C31H24FN5O6 and a molecular weight of 581.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID54254411
Molecular FormulaC31H24FN5O6
Molecular Weight581.56 g/mol
Exact Mass581.17
IUPAC Name[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F)c1ccccc1
InChIInChI=1S/C31H24FN5O6/c32-23-25(43-31(40)21-14-8-3-9-15-21)22(16-41-30(39)20-12-6-2-7-13-20)42-29(23)37-18-35-24-26(33-17-34-27(24)37)36-28(38)19-10-4-1-5-11-19/h1-15,17-18,22-23,25,29H,16H2,(H,33,34,36,38)/t22-,23+,25-,29-/m1/s1
InChIKeyQYZQBTPWIBSTSX-WJCHFDDQSA-N
XLogP4.40
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (CID 54254411) is [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is QYZQBTPWIBSTSX-WJCHFDDQSA-N. The full InChI is InChI=1S/C31H24FN5O6/c32-23-25(43-31(40)21-14-8-3-9-15-21)22(16-41-30(39)20-12-6-2-7-13-20)42-29(23)37-18-35-24-26(33-17-34-27(24)37)36-28(38)19-10-4-1-5-11-19/h1-15,17-18,22-23,25,29H,16H2,(H,33,34,36,38)/t22-,23+,25-,29-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 581.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 54254411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).