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

C40H36F2IN5O5 — CID 90248043

IUPAC[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-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)F
InChIInChI=1S/C40H36F2IN5O5/c1-4-51-33-31-32(48(25-44-31)36-38(2,41)35(39(42,24-43)53-36)52-34(49)26-14-8-5-9-15-26)45-37(46-33)47-40(27-16-10-6-11-17-27,28-18-12-7-13-19-28)29-20-22-30(50-3)23-21-29/h5-23,25,35-36H,4,24H2,1-3H3,(H,45,46,47)/t35-,36+,38+,39+/m0/s1
InChIKeyIRNCONNVSUKTHI-LTPHXHEOSA-N
MW831.66 g/mol
LogP8.22
Rot. Bonds12

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

[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate (PubChem CID 90248043) has the molecular formula C40H36F2IN5O5 and a molecular weight of 831.66 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate
PubChem CID90248043
Molecular FormulaC40H36F2IN5O5
Molecular Weight831.66 g/mol
Exact Mass831.17
IUPAC Name[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-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)F
InChIInChI=1S/C40H36F2IN5O5/c1-4-51-33-31-32(48(25-44-31)36-38(2,41)35(39(42,24-43)53-36)52-34(49)26-14-8-5-9-15-26)45-37(46-33)47-40(27-16-10-6-11-17-27,28-18-12-7-13-19-28)29-20-22-30(50-3)23-21-29/h5-23,25,35-36H,4,24H2,1-3H3,(H,45,46,47)/t35-,36+,38+,39+/m0/s1
InChIKeyIRNCONNVSUKTHI-LTPHXHEOSA-N
XLogP8.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.66
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] 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 [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate (CID 90248043) is [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-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)F.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The InChIKey is IRNCONNVSUKTHI-LTPHXHEOSA-N. The full InChI is InChI=1S/C40H36F2IN5O5/c1-4-51-33-31-32(48(25-44-31)36-38(2,41)35(39(42,24-43)53-36)52-34(49)26-14-8-5-9-15-26)45-37(46-33)47-40(27-16-10-6-11-17-27,28-18-12-7-13-19-28)29-20-22-30(50-3)23-21-29/h5-23,25,35-36H,4,24H2,1-3H3,(H,45,46,47)/t35-,36+,38+,39+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate has a molecular weight of 831.66 g/mol, XLogP of 8.22, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 90248043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).