[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate

C35H56FN5O5Si — CID 155685028

IUPAC[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
SMILESC#C[C@]1(COC(=O)CC)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H56FN5O5Si/c1-9-12-13-14-15-16-17-18-19-20-21-22-27(42)38-31-30-32(40-33(36)39-31)41(25-37-30)28-23-26(46-47(7,8)34(4,5)6)35(11-3,45-28)24-44-29(43)10-2/h3,25-26,28H,9-10,12-24H2,1-2,4-8H3,(H,38,39,40,42)/t26-,28+,35+/m0/s1
InChIKeySVQLYKWYKXBKTF-HMFZJFDYSA-N
MW673.95 g/mol
LogP8.24
Rot. Bonds19

About [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate

[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate (PubChem CID 155685028) has the molecular formula C35H56FN5O5Si and a molecular weight of 673.95 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
PubChem CID155685028
Molecular FormulaC35H56FN5O5Si
Molecular Weight673.95 g/mol
Exact Mass673.40
IUPAC Name[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
SMILESC#C[C@]1(COC(=O)CC)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H56FN5O5Si/c1-9-12-13-14-15-16-17-18-19-20-21-22-27(42)38-31-30-32(40-33(36)39-31)41(25-37-30)28-23-26(46-47(7,8)34(4,5)6)35(11-3,45-28)24-44-29(43)10-2/h3,25-26,28H,9-10,12-24H2,1-2,4-8H3,(H,38,39,40,42)/t26-,28+,35+/m0/s1
InChIKeySVQLYKWYKXBKTF-HMFZJFDYSA-N
XLogP8.24
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.95
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate?
The IUPAC name of [(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) is [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate is C#C[C@]1(COC(=O)CC)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate?
The InChIKey is SVQLYKWYKXBKTF-HMFZJFDYSA-N. The full InChI is InChI=1S/C35H56FN5O5Si/c1-9-12-13-14-15-16-17-18-19-20-21-22-27(42)38-31-30-32(40-33(36)39-31)41(25-37-30)28-23-26(46-47(7,8)34(4,5)6)35(11-3,45-28)24-44-29(43)10-2/h3,25-26,28H,9-10,12-24H2,1-2,4-8H3,(H,38,39,40,42)/t26-,28+,35+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate?
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate has a molecular weight of 673.95 g/mol, XLogP of 8.24, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate is sourced from PubChem (CID 155685028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).