[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate

C33H52FN5O5 — CID 167020114

IUPAC[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
SMILESC#CC(CO)(OC)[C@H](Cn1cnc2c(NC(=O)CCCC)nc(F)nc21)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H52FN5O5/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-28(42)44-26(33(7-3,24-40)43-4)23-39-25-35-29-30(36-27(41)21-9-6-2)37-32(34)38-31(29)39/h3,25-26,40H,5-6,8-24H2,1-2,4H3,(H,36,37,38,41)/t26-,33?/m0/s1
InChIKeyGTYXRKFUUGXWSA-AYTRYJACSA-N
MW617.81 g/mol
LogP6.50
Rot. Bonds24

About [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate

[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate (PubChem CID 167020114) has the molecular formula C33H52FN5O5 and a molecular weight of 617.81 g/mol. Its IUPAC name is [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
PubChem CID167020114
Molecular FormulaC33H52FN5O5
Molecular Weight617.81 g/mol
Exact Mass617.40
IUPAC Name[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
SMILESC#CC(CO)(OC)[C@H](Cn1cnc2c(NC(=O)CCCC)nc(F)nc21)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H52FN5O5/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-28(42)44-26(33(7-3,24-40)43-4)23-39-25-35-29-30(36-27(41)21-9-6-2)37-32(34)38-31(29)39/h3,25-26,40H,5-6,8-24H2,1-2,4H3,(H,36,37,38,41)/t26-,33?/m0/s1
InChIKeyGTYXRKFUUGXWSA-AYTRYJACSA-N
XLogP6.50
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 56.50
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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Related Compounds

[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate
CID 146369379
[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
CID 166796644
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
CID 167019984
[2-[(1S)-2-[2-fluoro-6-(octanoylamino)purin-9-yl]-1-hydroxyethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069735
[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate
CID 170070219
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
CID 170069778
[(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069364
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(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)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 166754205

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate?
The IUPAC name of [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate (CID 167020114) is [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate.
What is the SMILES notation for [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate?
The canonical SMILES for [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate is C#CC(CO)(OC)[C@H](Cn1cnc2c(NC(=O)CCCC)nc(F)nc21)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate?
The InChIKey is GTYXRKFUUGXWSA-AYTRYJACSA-N. The full InChI is InChI=1S/C33H52FN5O5/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-28(42)44-26(33(7-3,24-40)43-4)23-39-25-35-29-30(36-27(41)21-9-6-2)37-32(34)38-31(29)39/h3,25-26,40H,5-6,8-24H2,1-2,4H3,(H,36,37,38,41)/t26-,33?/m0/s1.
What are the key properties of [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate?
[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate has a molecular weight of 617.81 g/mol, XLogP of 6.50, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate is sourced from PubChem (CID 167020114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).