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

C37H36FN5O7 — CID 138675370

IUPACtert-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
SMILESC#C[C@]1(O)[C@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)O[C@](F)(COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C37H36FN5O7/c1-6-35(46)31(44)36(38,49-32(35)43-23-41-28-29(39-22-40-30(28)43)42-33(45)50-34(2,3)4)21-48-37(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-17-19-27(47-5)20-18-26/h1,7-20,22-23,31-32,44,46H,21H2,2-5H3,(H,39,40,42,45)/t31-,32+,35+,36+/m0/s1
InChIKeyZPAOICQDUHZFNN-MIXYRFKRSA-N
MW681.72 g/mol
LogP5.11
Rot. Bonds9

About 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

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 (PubChem CID 138675370) has the molecular formula C37H36FN5O7 and a molecular weight of 681.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID138675370
Molecular FormulaC37H36FN5O7
Molecular Weight681.72 g/mol
Exact Mass681.26
IUPAC Nametert-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
SMILESC#C[C@]1(O)[C@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)O[C@](F)(COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C37H36FN5O7/c1-6-35(46)31(44)36(38,49-32(35)43-23-41-28-29(39-22-40-30(28)43)42-33(45)50-34(2,3)4)21-48-37(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-17-19-27(47-5)20-18-26/h1,7-20,22-23,31-32,44,46H,21H2,2-5H3,(H,39,40,42,45)/t31-,32+,35+,36+/m0/s1
InChIKeyZPAOICQDUHZFNN-MIXYRFKRSA-N
XLogP5.11
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 55.11
H-Bond Donors ≤ 53
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 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 with MolForge

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Related Compounds

(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
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)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
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)-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,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@]1(O)[C@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)O[C@](F)(COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is ZPAOICQDUHZFNN-MIXYRFKRSA-N. The full InChI is InChI=1S/C37H36FN5O7/c1-6-35(46)31(44)36(38,49-32(35)43-23-41-28-29(39-22-40-30(28)43)42-33(45)50-34(2,3)4)21-48-37(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-17-19-27(47-5)20-18-26/h1,7-20,22-23,31-32,44,46H,21H2,2-5H3,(H,39,40,42,45)/t31-,32+,35+,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 681.72 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138675370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).