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

C75H78FN5O8 — CID 155685131

IUPAC[2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)CCCCCCCCC)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C75H78FN5O8/c1-9-11-12-13-14-15-28-37-65(82)87-62-47-52(3)46-53(4)67(62)72(5,6)49-66(83)86-50-73(10-2)63(88-75(57-33-24-18-25-34-57,58-35-26-19-27-36-58)59-40-44-61(85-8)45-41-59)48-64(89-73)81-51-77-68-69(78-71(76)79-70(68)81)80-74(54-29-20-16-21-30-54,55-31-22-17-23-32-55)56-38-42-60(84-7)43-39-56/h2,16-27,29-36,38-47,51,63-64H,9,11-15,28,37,48-50H2,1,3-8H3,(H,78,79,80)/t63-,64+,73+/m0/s1
InChIKeyCCQDCBFGNBUKMH-PWTCHAPLSA-N
MW1196.47 g/mol
LogP15.63
Rot. Bonds27

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

[2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate (PubChem CID 155685131) has the molecular formula C75H78FN5O8 and a molecular weight of 1196.47 g/mol. Its IUPAC name is [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate.

Molecular Properties

Compound Name[2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate
PubChem CID155685131
Molecular FormulaC75H78FN5O8
Molecular Weight1196.47 g/mol
Exact Mass1195.58
IUPAC Name[2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)CCCCCCCCC)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C75H78FN5O8/c1-9-11-12-13-14-15-28-37-65(82)87-62-47-52(3)46-53(4)67(62)72(5,6)49-66(83)86-50-73(10-2)63(88-75(57-33-24-18-25-34-57,58-35-26-19-27-36-58)59-40-44-61(85-8)45-41-59)48-64(89-73)81-51-77-68-69(78-71(76)79-70(68)81)80-74(54-29-20-16-21-30-54,55-31-22-17-23-32-55)56-38-42-60(84-7)43-39-56/h2,16-27,29-36,38-47,51,63-64H,9,11-15,28,37,48-50H2,1,3-8H3,(H,78,79,80)/t63-,64+,73+/m0/s1
InChIKeyCCQDCBFGNBUKMH-PWTCHAPLSA-N
XLogP15.63
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.47
LogP ≤ 515.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate?
The IUPAC name of [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate (CID 155685131) is [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate.
What is the SMILES notation for [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate?
The canonical SMILES for [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate is C#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(=O)CCCCCCCCC)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 [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate?
The InChIKey is CCQDCBFGNBUKMH-PWTCHAPLSA-N. The full InChI is InChI=1S/C75H78FN5O8/c1-9-11-12-13-14-15-28-37-65(82)87-62-47-52(3)46-53(4)67(62)72(5,6)49-66(83)86-50-73(10-2)63(88-75(57-33-24-18-25-34-57,58-35-26-19-27-36-58)59-40-44-61(85-8)45-41-59)48-64(89-73)81-51-77-68-69(78-71(76)79-70(68)81)80-74(54-29-20-16-21-30-54,55-31-22-17-23-32-55)56-38-42-60(84-7)43-39-56/h2,16-27,29-36,38-47,51,63-64H,9,11-15,28,37,48-50H2,1,3-8H3,(H,78,79,80)/t63-,64+,73+/m0/s1.
What are the key properties of [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate?
[2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate has a molecular weight of 1196.47 g/mol, XLogP of 15.63, 27 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] decanoate is sourced from PubChem (CID 155685131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).