(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid

C49H58FN5O8 — CID 134249241

IUPAC(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid
SMILESC#CC1(O)C(n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)OC(F)(COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)C1C(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C49H58FN5O8/c1-7-9-10-11-12-13-14-21-26-38(43(56)57)40-47(59,8-2)44(55-33-53-39-41(51-32-52-42(39)55)54-45(58)63-46(3,4)5)62-48(40,50)31-61-49(34-22-17-15-18-23-34,35-24-19-16-20-25-35)36-27-29-37(60-6)30-28-36/h2,15-20,22-25,27-30,32-33,38,40,44,59H,7,9-14,21,26,31H2,1,3-6H3,(H,56,57)(H,51,52,54,58)
InChIKeyNQZGOPJIUPSJJD-UHFFFAOYSA-N
MW864.03 g/mol
LogP9.60
Rot. Bonds20

About (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid

(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid (PubChem CID 134249241) has the molecular formula C49H58FN5O8 and a molecular weight of 864.03 g/mol. Its IUPAC name is (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid
PubChem CID134249241
Molecular FormulaC49H58FN5O8
Molecular Weight864.03 g/mol
Exact Mass863.43
IUPAC Name(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid
SMILESC#CC1(O)C(n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)OC(F)(COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)C1C(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C49H58FN5O8/c1-7-9-10-11-12-13-14-21-26-38(43(56)57)40-47(59,8-2)44(55-33-53-39-41(51-32-52-42(39)55)54-45(58)63-46(3,4)5)62-48(40,50)31-61-49(34-22-17-15-18-23-34,35-24-19-16-20-25-35)36-27-29-37(60-6)30-28-36/h2,15-20,22-25,27-30,32-33,38,40,44,59H,7,9-14,21,26,31H2,1,3-6H3,(H,56,57)(H,51,52,54,58)
InChIKeyNQZGOPJIUPSJJD-UHFFFAOYSA-N
XLogP9.60
TPSA167.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.03
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid with MolForge

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Related Compounds

tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370
tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
CID 156903656
tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
CID 156903588
[(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate
CID 162062552
tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate
CID 166645589
N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 91493913
N-[9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 67569655
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142650677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid?
The IUPAC name of (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid (CID 134249241) is (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid.
What is the SMILES notation for (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid?
The canonical SMILES for (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid is C#CC1(O)C(n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)OC(F)(COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)C1C(CCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid?
The InChIKey is NQZGOPJIUPSJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN5O8/c1-7-9-10-11-12-13-14-21-26-38(43(56)57)40-47(59,8-2)44(55-33-53-39-41(51-32-52-42(39)55)54-45(58)63-46(3,4)5)62-48(40,50)31-61-49(34-22-17-15-18-23-34,35-24-19-16-20-25-35)36-27-29-37(60-6)30-28-36/h2,15-20,22-25,27-30,32-33,38,40,44,59H,7,9-14,21,26,31H2,1,3-6H3,(H,56,57)(H,51,52,54,58).
What are the key properties of (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid?
(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid has a molecular weight of 864.03 g/mol, XLogP of 9.60, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid is sourced from PubChem (CID 134249241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).