[4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate

C39H70FN5O6Si2 — CID 174095414

IUPAC[4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCC(=O)Nc1nc(F)nc2c1ncn2[C@H]1CC(O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C39H70FN5O6Si2/c1-13-14-15-16-17-18-19-20-21-24-32(47)48-25-22-23-30(46)42-34-33-35(44-36(40)43-34)45(28-41-33)31-26-29(51-53(11,12)38(5,6)7)39(8,50-31)27-49-52(9,10)37(2,3)4/h28-29,31H,13-27H2,1-12H3,(H,42,43,44,46)/t29?,31-,39-/m1/s1
InChIKeyJKKISIDNDKJBJL-RYOJNXSTSA-N
MW780.19 g/mol
LogP10.24
Rot. Bonds21

About [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate

[4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate (PubChem CID 174095414) has the molecular formula C39H70FN5O6Si2 and a molecular weight of 780.19 g/mol. Its IUPAC name is [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate.

Molecular Properties

Compound Name[4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate
PubChem CID174095414
Molecular FormulaC39H70FN5O6Si2
Molecular Weight780.19 g/mol
Exact Mass779.48
IUPAC Name[4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCC(=O)Nc1nc(F)nc2c1ncn2[C@H]1CC(O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C39H70FN5O6Si2/c1-13-14-15-16-17-18-19-20-21-24-32(47)48-25-22-23-30(46)42-34-33-35(44-36(40)43-34)45(28-41-33)31-26-29(51-53(11,12)38(5,6)7)39(8,50-31)27-49-52(9,10)37(2,3)4/h28-29,31H,13-27H2,1-12H3,(H,42,43,44,46)/t29?,31-,39-/m1/s1
InChIKeyJKKISIDNDKJBJL-RYOJNXSTSA-N
XLogP10.24
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.19
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate
CID 168782792
[(2R,3S,5R)-5-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate
CID 174095332
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
CID 158921400
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 136814632
[(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)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[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-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate
CID 167223844

Frequently Asked Questions

What is the IUPAC name of [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate?
The IUPAC name of [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate (CID 174095414) is [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate.
What is the SMILES notation for [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate?
The canonical SMILES for [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate is CCCCCCCCCCCC(=O)OCCCC(=O)Nc1nc(F)nc2c1ncn2[C@H]1CC(O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate?
The InChIKey is JKKISIDNDKJBJL-RYOJNXSTSA-N. The full InChI is InChI=1S/C39H70FN5O6Si2/c1-13-14-15-16-17-18-19-20-21-24-32(47)48-25-22-23-30(46)42-34-33-35(44-36(40)43-34)45(28-41-33)31-26-29(51-53(11,12)38(5,6)7)39(8,50-31)27-49-52(9,10)37(2,3)4/h28-29,31H,13-27H2,1-12H3,(H,42,43,44,46)/t29?,31-,39-/m1/s1.
What are the key properties of [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate?
[4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate has a molecular weight of 780.19 g/mol, XLogP of 10.24, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate is sourced from PubChem (CID 174095414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).