[(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate

C47H41FIN5O7 — CID 90247881

IUPAC[(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CI)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C47H41FIN5O7/c1-4-58-39-37-38(51-44(52-39)53-47(33-21-13-7-14-22-33,34-23-15-8-16-24-34)35-25-27-36(57-3)28-26-35)54(30-50-37)43-45(2,60-41(56)32-19-11-6-12-20-32)42(46(48,29-49)61-43)59-40(55)31-17-9-5-10-18-31/h5-28,30,42-43H,4,29H2,1-3H3,(H,51,52,53)/t42-,43+,45+,46+/m0/s1
InChIKeyZJQGGJWYNVEWTP-HUTISQBZSA-N
MW933.78 g/mol
LogP9.11
Rot. Bonds14

About [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate

[(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate (PubChem CID 90247881) has the molecular formula C47H41FIN5O7 and a molecular weight of 933.78 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate
PubChem CID90247881
Molecular FormulaC47H41FIN5O7
Molecular Weight933.78 g/mol
Exact Mass933.20
IUPAC Name[(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CI)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C47H41FIN5O7/c1-4-58-39-37-38(51-44(52-39)53-47(33-21-13-7-14-22-33,34-23-15-8-16-24-34)35-25-27-36(57-3)28-26-35)54(30-50-37)43-45(2,60-41(56)32-19-11-6-12-20-32)42(46(48,29-49)61-43)59-40(55)31-17-9-5-10-18-31/h5-28,30,42-43H,4,29H2,1-3H3,(H,51,52,53)/t42-,43+,45+,46+/m0/s1
InChIKeyZJQGGJWYNVEWTP-HUTISQBZSA-N
XLogP9.11
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.78
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate (CID 90247881) is [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CI)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The InChIKey is ZJQGGJWYNVEWTP-HUTISQBZSA-N. The full InChI is InChI=1S/C47H41FIN5O7/c1-4-58-39-37-38(51-44(52-39)53-47(33-21-13-7-14-22-33,34-23-15-8-16-24-34)35-25-27-36(57-3)28-26-35)54(30-50-37)43-45(2,60-41(56)32-19-11-6-12-20-32)42(46(48,29-49)61-43)59-40(55)31-17-9-5-10-18-31/h5-28,30,42-43H,4,29H2,1-3H3,(H,51,52,53)/t42-,43+,45+,46+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate has a molecular weight of 933.78 g/mol, XLogP of 9.11, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 90247881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).