[(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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate

C70H68FN5O8 — CID 155685043

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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)C(C)(C)C)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C70H68FN5O8/c1-11-68(44-81-59(77)43-67(7,8)60-47(3)40-46(2)41-56(60)82-64(78)66(4,5)6)57(83-70(51-28-20-14-21-29-51,52-30-22-15-23-31-52)53-34-38-55(80-10)39-35-53)42-58(84-68)76-45-72-61-62(73-65(71)74-63(61)76)75-69(48-24-16-12-17-25-48,49-26-18-13-19-27-49)50-32-36-54(79-9)37-33-50/h1,12-41,45,57-58H,42-44H2,2-10H3,(H,73,74,75)/t57-,58+,68+/m0/s1
InChIKeyXESGJRYVRTVZHC-VQEPTMSKSA-N
MW1126.34 g/mol
LogP13.53
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-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate (PubChem CID 155685043) has the molecular formula C70H68FN5O8 and a molecular weight of 1126.34 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-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
PubChem CID155685043
Molecular FormulaC70H68FN5O8
Molecular Weight1126.34 g/mol
Exact Mass1125.51
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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)C(C)(C)C)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C70H68FN5O8/c1-11-68(44-81-59(77)43-67(7,8)60-47(3)40-46(2)41-56(60)82-64(78)66(4,5)6)57(83-70(51-28-20-14-21-29-51,52-30-22-15-23-31-52)53-34-38-55(80-10)39-35-53)42-58(84-68)76-45-72-61-62(73-65(71)74-63(61)76)75-69(48-24-16-12-17-25-48,49-26-18-13-19-27-49)50-32-36-54(79-9)37-33-50/h1,12-41,45,57-58H,42-44H2,2-10H3,(H,73,74,75)/t57-,58+,68+/m0/s1
InChIKeyXESGJRYVRTVZHC-VQEPTMSKSA-N
XLogP13.53
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.34
LogP ≤ 513.53
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'}

Analyze [(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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate with MolForge

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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-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate (CID 155685043) 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-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate is C#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)C(C)(C)C)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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate?
The InChIKey is XESGJRYVRTVZHC-VQEPTMSKSA-N. The full InChI is InChI=1S/C70H68FN5O8/c1-11-68(44-81-59(77)43-67(7,8)60-47(3)40-46(2)41-56(60)82-64(78)66(4,5)6)57(83-70(51-28-20-14-21-29-51,52-30-22-15-23-31-52)53-34-38-55(80-10)39-35-53)42-58(84-68)76-45-72-61-62(73-65(71)74-63(61)76)75-69(48-24-16-12-17-25-48,49-26-18-13-19-27-49)50-32-36-54(79-9)37-33-50/h1,12-41,45,57-58H,42-44H2,2-10H3,(H,73,74,75)/t57-,58+,68+/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-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate has a molecular weight of 1126.34 g/mol, XLogP of 13.53, 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-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate is sourced from PubChem (CID 155685043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).