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

C42H42FN5O5 — CID 90251516

IUPAC[(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](C)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C42H42FN5O5/c1-6-41(43)28(3)40(4,52-37(49)29-17-11-8-12-18-29)38(53-41)48-27-44-34-35(48)45-39(46-36(34)51-7-2)47-42(30-19-13-9-14-20-30,31-21-15-10-16-22-31)32-23-25-33(50-5)26-24-32/h8-28,38H,6-7H2,1-5H3,(H,45,46,47)/t28-,38+,40+,41+/m0/s1
InChIKeySRXMMRBOKSXCHD-UUWXULBBSA-N
MW715.83 g/mol
LogP8.49
Rot. Bonds12

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

[(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate (PubChem CID 90251516) has the molecular formula C42H42FN5O5 and a molecular weight of 715.83 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate
PubChem CID90251516
Molecular FormulaC42H42FN5O5
Molecular Weight715.83 g/mol
Exact Mass715.32
IUPAC Name[(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate
SMILESCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](C)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C42H42FN5O5/c1-6-41(43)28(3)40(4,52-37(49)29-17-11-8-12-18-29)38(53-41)48-27-44-34-35(48)45-39(46-36(34)51-7-2)47-42(30-19-13-9-14-20-30,31-21-15-10-16-22-31)32-23-25-33(50-5)26-24-32/h8-28,38H,6-7H2,1-5H3,(H,45,46,47)/t28-,38+,40+,41+/m0/s1
InChIKeySRXMMRBOKSXCHD-UUWXULBBSA-N
XLogP8.49
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.83
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate (CID 90251516) is [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](C)[C@@]1(C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate?
The InChIKey is SRXMMRBOKSXCHD-UUWXULBBSA-N. The full InChI is InChI=1S/C42H42FN5O5/c1-6-41(43)28(3)40(4,52-37(49)29-17-11-8-12-18-29)38(53-41)48-27-44-34-35(48)45-39(46-36(34)51-7-2)47-42(30-19-13-9-14-20-30,31-21-15-10-16-22-31)32-23-25-33(50-5)26-24-32/h8-28,38H,6-7H2,1-5H3,(H,45,46,47)/t28-,38+,40+,41+/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate?
[(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate has a molecular weight of 715.83 g/mol, XLogP of 8.49, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate is sourced from PubChem (CID 90251516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).