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

C41H39FIN5O5 — CID 90251532

IUPAC[(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CI)[C@@H](C)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C41H39FIN5O5/c1-5-51-35-33-34(48(26-44-33)37-39(3,27(2)40(42,25-43)53-37)52-36(49)28-15-9-6-10-16-28)45-38(46-35)47-41(29-17-11-7-12-18-29,30-19-13-8-14-20-30)31-21-23-32(50-4)24-22-31/h6-24,26-27,37H,5,25H2,1-4H3,(H,45,46,47)/t27-,37+,39+,40+/m0/s1
InChIKeyNLPWTCVTCUQFGM-XKORBOMASA-N
MW827.70 g/mol
LogP8.52
Rot. Bonds12

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

[(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate (PubChem CID 90251532) has the molecular formula C41H39FIN5O5 and a molecular weight of 827.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate
PubChem CID90251532
Molecular FormulaC41H39FIN5O5
Molecular Weight827.70 g/mol
Exact Mass827.20
IUPAC Name[(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CI)[C@@H](C)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C41H39FIN5O5/c1-5-51-35-33-34(48(26-44-33)37-39(3,27(2)40(42,25-43)53-37)52-36(49)28-15-9-6-10-16-28)45-38(46-35)47-41(29-17-11-7-12-18-29,30-19-13-8-14-20-30)31-21-23-32(50-4)24-22-31/h6-24,26-27,37H,5,25H2,1-4H3,(H,45,46,47)/t27-,37+,39+,40+/m0/s1
InChIKeyNLPWTCVTCUQFGM-XKORBOMASA-N
XLogP8.52
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.70
LogP ≤ 58.52
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate (CID 90251532) is [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CI)[C@@H](C)[C@@]1(C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate?
The InChIKey is NLPWTCVTCUQFGM-XKORBOMASA-N. The full InChI is InChI=1S/C41H39FIN5O5/c1-5-51-35-33-34(48(26-44-33)37-39(3,27(2)40(42,25-43)53-37)52-36(49)28-15-9-6-10-16-28)45-38(46-35)47-41(29-17-11-7-12-18-29,30-19-13-8-14-20-30)31-21-23-32(50-4)24-22-31/h6-24,26-27,37H,5,25H2,1-4H3,(H,45,46,47)/t27-,37+,39+,40+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate?
[(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate has a molecular weight of 827.70 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate is sourced from PubChem (CID 90251532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).