[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C67H62FN5O8 — CID 155685153

IUPAC[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C67H62FN5O8/c1-9-65(42-78-58(75)41-64(5,6)59-45(3)38-44(2)39-55(59)79-46(4)74)56(80-67(50-26-18-12-19-27-50,51-28-20-13-21-29-51)52-32-36-54(77-8)37-33-52)40-57(81-65)73-43-69-60-61(70-63(68)71-62(60)73)72-66(47-22-14-10-15-23-47,48-24-16-11-17-25-48)49-30-34-53(76-7)35-31-49/h1,10-39,43,56-57H,40-42H2,2-8H3,(H,70,71,72)/t56-,57+,65+/m0/s1
InChIKeyQJCLUPSJGFJNJC-WGUUTSSCSA-N
MW1084.26 g/mol
LogP12.51
Rot. Bonds19

About [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 155685153) has the molecular formula C67H62FN5O8 and a molecular weight of 1084.26 g/mol. Its IUPAC name is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID155685153
Molecular FormulaC67H62FN5O8
Molecular Weight1084.26 g/mol
Exact Mass1083.46
IUPAC Name[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C67H62FN5O8/c1-9-65(42-78-58(75)41-64(5,6)59-45(3)38-44(2)39-55(59)79-46(4)74)56(80-67(50-26-18-12-19-27-50,51-28-20-13-21-29-51)52-32-36-54(77-8)37-33-52)40-57(81-65)73-43-69-60-61(70-63(68)71-62(60)73)72-66(47-22-14-10-15-23-47,48-24-16-11-17-25-48)49-30-34-53(76-7)35-31-49/h1,10-39,43,56-57H,40-42H2,2-8H3,(H,70,71,72)/t56-,57+,65+/m0/s1
InChIKeyQJCLUPSJGFJNJC-WGUUTSSCSA-N
XLogP12.51
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.26
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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 [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 155685153) is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is QJCLUPSJGFJNJC-WGUUTSSCSA-N. The full InChI is InChI=1S/C67H62FN5O8/c1-9-65(42-78-58(75)41-64(5,6)59-45(3)38-44(2)39-55(59)79-46(4)74)56(80-67(50-26-18-12-19-27-50,51-28-20-13-21-29-51)52-32-36-54(77-8)37-33-52)40-57(81-65)73-43-69-60-61(70-63(68)71-62(60)73)72-66(47-22-14-10-15-23-47,48-24-16-11-17-25-48)49-30-34-53(76-7)35-31-49/h1,10-39,43,56-57H,40-42H2,2-8H3,(H,70,71,72)/t56-,57+,65+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 1084.26 g/mol, XLogP of 12.51, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 155685153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).