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

C57H52FN5O6 — CID 155685015

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 pentanoate
SMILESC#C[C@]1(COC(=O)CCCC)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C57H52FN5O6/c1-5-7-28-50(64)67-38-55(6-2)48(68-57(43-24-16-10-17-25-43,44-26-18-11-19-27-44)45-31-35-47(66-4)36-32-45)37-49(69-55)63-39-59-51-52(60-54(58)61-53(51)63)62-56(40-20-12-8-13-21-40,41-22-14-9-15-23-41)42-29-33-46(65-3)34-30-42/h2,8-27,29-36,39,48-49H,5,7,28,37-38H2,1,3-4H3,(H,60,61,62)/t48-,49+,55+/m0/s1
InChIKeyBUDUYSYJHYZZIK-QISFNAJHSA-N
MW922.07 g/mol
LogP10.79
Rot. Bonds18

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 pentanoate

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl pentanoate (PubChem CID 155685015) has the molecular formula C57H52FN5O6 and a molecular weight of 922.07 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 pentanoate.

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 pentanoate
PubChem CID155685015
Molecular FormulaC57H52FN5O6
Molecular Weight922.07 g/mol
Exact Mass921.39
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 pentanoate
SMILESC#C[C@]1(COC(=O)CCCC)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C57H52FN5O6/c1-5-7-28-50(64)67-38-55(6-2)48(68-57(43-24-16-10-17-25-43,44-26-18-11-19-27-44)45-31-35-47(66-4)36-32-45)37-49(69-55)63-39-59-51-52(60-54(58)61-53(51)63)62-56(40-20-12-8-13-21-40,41-22-14-9-15-23-41)42-29-33-46(65-3)34-30-42/h2,8-27,29-36,39,48-49H,5,7,28,37-38H2,1,3-4H3,(H,60,61,62)/t48-,49+,55+/m0/s1
InChIKeyBUDUYSYJHYZZIK-QISFNAJHSA-N
XLogP10.79
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.07
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 pentanoate with MolForge

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Related Compounds

docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 168741447
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 166508179
[2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyloxy-3-nonanoyloxypropyl] nonanoate;[2-[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxycarbonyloxy-3-nonanoyloxypropyl] nonanoate;[2-[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyloxy-3-nonanoyloxypropyl] nonanoate
CID 167541463
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084
[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 155685028
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251

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 pentanoate?
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 pentanoate (CID 155685015) 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 pentanoate.
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 pentanoate?
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 pentanoate is C#C[C@]1(COC(=O)CCCC)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 pentanoate?
The InChIKey is BUDUYSYJHYZZIK-QISFNAJHSA-N. The full InChI is InChI=1S/C57H52FN5O6/c1-5-7-28-50(64)67-38-55(6-2)48(68-57(43-24-16-10-17-25-43,44-26-18-11-19-27-44)45-31-35-47(66-4)36-32-45)37-49(69-55)63-39-59-51-52(60-54(58)61-53(51)63)62-56(40-20-12-8-13-21-40,41-22-14-9-15-23-41)42-29-33-46(65-3)34-30-42/h2,8-27,29-36,39,48-49H,5,7,28,37-38H2,1,3-4H3,(H,60,61,62)/t48-,49+,55+/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 pentanoate?
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methyl pentanoate has a molecular weight of 922.07 g/mol, XLogP of 10.79, 18 rotatable bonds, 1 hydrogen bond donors, and 11 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 pentanoate is sourced from PubChem (CID 155685015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).