[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate

C55H44FN5O9 — CID 90247974

IUPAC[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C55H44FN5O9/c1-4-53(69-49(64)39-25-15-8-16-26-39)50(68-48(63)38-23-13-7-14-24-38)54(56,35-67-47(62)37-21-11-6-12-22-37)70-51(53)61-36-57-44-45(61)58-52(59-46(44)66-5-2)60-55(40-27-17-9-18-28-40,41-29-19-10-20-30-41)42-31-33-43(65-3)34-32-42/h1,6-34,36,50-51H,5,35H2,2-3H3,(H,58,59,60)/t50-,51+,53+,54+/m0/s1
InChIKeyVFFCQMGAVGCKGN-DHKFKFIGSA-N
MW937.98 g/mol
LogP9.14
Rot. Bonds16

About [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate (PubChem CID 90247974) has the molecular formula C55H44FN5O9 and a molecular weight of 937.98 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate
PubChem CID90247974
Molecular FormulaC55H44FN5O9
Molecular Weight937.98 g/mol
Exact Mass937.31
IUPAC Name[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C55H44FN5O9/c1-4-53(69-49(64)39-25-15-8-16-26-39)50(68-48(63)38-23-13-7-14-24-38)54(56,35-67-47(62)37-21-11-6-12-22-37)70-51(53)61-36-57-44-45(61)58-52(59-46(44)66-5-2)60-55(40-27-17-9-18-28-40,41-29-19-10-20-30-41)42-31-33-43(65-3)34-32-42/h1,6-34,36,50-51H,5,35H2,2-3H3,(H,58,59,60)/t50-,51+,53+,54+/m0/s1
InChIKeyVFFCQMGAVGCKGN-DHKFKFIGSA-N
XLogP9.14
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.98
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate (CID 90247974) is [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate is C#C[C@]1(OC(=O)c2ccccc2)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is VFFCQMGAVGCKGN-DHKFKFIGSA-N. The full InChI is InChI=1S/C55H44FN5O9/c1-4-53(69-49(64)39-25-15-8-16-26-39)50(68-48(63)38-23-13-7-14-24-38)54(56,35-67-47(62)37-21-11-6-12-22-37)70-51(53)61-36-57-44-45(61)58-52(59-46(44)66-5-2)60-55(40-27-17-9-18-28-40,41-29-19-10-20-30-41)42-31-33-43(65-3)34-32-42/h1,6-34,36,50-51H,5,35H2,2-3H3,(H,58,59,60)/t50-,51+,53+,54+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 937.98 g/mol, XLogP of 9.14, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90247974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).