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

C43H40FN5O5 — CID 118594323

IUPAC[(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CC)[C@H]1C
InChIInChI=1S/C43H40FN5O5/c1-6-41(53-38(50)30-18-12-9-13-19-30)29(4)42(44,7-2)54-39(41)49-28-45-35-36(49)46-40(47-37(35)52-8-3)48-43(31-20-14-10-15-21-31,32-22-16-11-17-23-32)33-24-26-34(51-5)27-25-33/h1,9-29,39H,7-8H2,2-5H3,(H,46,47,48)/t29-,39?,41+,42+/m0/s1
InChIKeyRVKOYHNFBGGUGJ-QSEKTVEQSA-N
MW725.82 g/mol
LogP8.11
Rot. Bonds12

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

[(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate (PubChem CID 118594323) has the molecular formula C43H40FN5O5 and a molecular weight of 725.82 g/mol. Its IUPAC name is [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate
PubChem CID118594323
Molecular FormulaC43H40FN5O5
Molecular Weight725.82 g/mol
Exact Mass725.30
IUPAC Name[(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CC)[C@H]1C
InChIInChI=1S/C43H40FN5O5/c1-6-41(53-38(50)30-18-12-9-13-19-30)29(4)42(44,7-2)54-39(41)49-28-45-35-36(49)46-40(47-37(35)52-8-3)48-43(31-20-14-10-15-21-31,32-22-16-11-17-23-32)33-24-26-34(51-5)27-25-33/h1,9-29,39H,7-8H2,2-5H3,(H,46,47,48)/t29-,39?,41+,42+/m0/s1
InChIKeyRVKOYHNFBGGUGJ-QSEKTVEQSA-N
XLogP8.11
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate (CID 118594323) is [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate is C#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CC)[C@H]1C.
What is the InChIKey of [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate?
The InChIKey is RVKOYHNFBGGUGJ-QSEKTVEQSA-N. The full InChI is InChI=1S/C43H40FN5O5/c1-6-41(53-38(50)30-18-12-9-13-19-30)29(4)42(44,7-2)54-39(41)49-28-45-35-36(49)46-40(47-37(35)52-8-3)48-43(31-20-14-10-15-21-31,32-22-16-11-17-23-32)33-24-26-34(51-5)27-25-33/h1,9-29,39H,7-8H2,2-5H3,(H,46,47,48)/t29-,39?,41+,42+/m0/s1.
What are the key properties of [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate?
[(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate has a molecular weight of 725.82 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 118594323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).