[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate

C29H42FN5O5 — CID 155685251

IUPAC[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-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
InChIInChI=1S/C29H42FN5O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-22(37)32-26-25-27(34-28(30)33-26)35(20-31-25)23-18-21(36)29(6-3,40-23)19-39-24(38)5-2/h3,20-21,23,36H,4-5,7-19H2,1-2H3,(H,32,33,34,37)/t21-,23+,29+/m0/s1
InChIKeyNUKRPEZVVOKZLX-WMEWVQGBSA-N
MW559.68 g/mol
LogP5.21
Rot. Bonds17

About [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate (PubChem CID 155685251) has the molecular formula C29H42FN5O5 and a molecular weight of 559.68 g/mol. Its IUPAC name is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
PubChem CID155685251
Molecular FormulaC29H42FN5O5
Molecular Weight559.68 g/mol
Exact Mass559.32
IUPAC Name[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-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
InChIInChI=1S/C29H42FN5O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-22(37)32-26-25-27(34-28(30)33-26)35(20-31-25)23-18-21(36)29(6-3,40-23)19-39-24(38)5-2/h3,20-21,23,36H,4-5,7-19H2,1-2H3,(H,32,33,34,37)/t21-,23+,29+/m0/s1
InChIKeyNUKRPEZVVOKZLX-WMEWVQGBSA-N
XLogP5.21
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate (CID 155685251) is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-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.
What is the InChIKey of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate?
The InChIKey is NUKRPEZVVOKZLX-WMEWVQGBSA-N. The full InChI is InChI=1S/C29H42FN5O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-22(37)32-26-25-27(34-28(30)33-26)35(20-31-25)23-18-21(36)29(6-3,40-23)19-39-24(38)5-2/h3,20-21,23,36H,4-5,7-19H2,1-2H3,(H,32,33,34,37)/t21-,23+,29+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate?
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate has a molecular weight of 559.68 g/mol, XLogP of 5.21, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate is sourced from PubChem (CID 155685251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).