[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate

C31H48FN5O4 — CID 167275751

IUPAC[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
SMILESC#CC(CCn1cnc2c(NC(=O)CCCCCCCCCCCCC)nc(F)nc21)(COC(=O)CCCC)OC
InChIInChI=1S/C31H48FN5O4/c1-5-8-10-11-12-13-14-15-16-17-18-19-25(38)34-28-27-29(36-30(32)35-28)37(24-33-27)22-21-31(7-3,40-4)23-41-26(39)20-9-6-2/h3,24H,5-6,8-23H2,1-2,4H3,(H,34,35,36,38)
InChIKeyLHHRANBCVQGBQD-UHFFFAOYSA-N
MW573.75 g/mol
LogP6.75
Rot. Bonds22

About [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate

[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate (PubChem CID 167275751) has the molecular formula C31H48FN5O4 and a molecular weight of 573.75 g/mol. Its IUPAC name is [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate.

Molecular Properties

Compound Name[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
PubChem CID167275751
Molecular FormulaC31H48FN5O4
Molecular Weight573.75 g/mol
Exact Mass573.37
IUPAC Name[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
SMILESC#CC(CCn1cnc2c(NC(=O)CCCCCCCCCCCCC)nc(F)nc21)(COC(=O)CCCC)OC
InChIInChI=1S/C31H48FN5O4/c1-5-8-10-11-12-13-14-15-16-17-18-19-25(38)34-28-27-29(36-30(32)35-28)37(24-33-27)22-21-31(7-3,40-4)23-41-26(39)20-9-6-2/h3,24H,5-6,8-23H2,1-2,4H3,(H,34,35,36,38)
InChIKeyLHHRANBCVQGBQD-UHFFFAOYSA-N
XLogP6.75
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate with MolForge

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Related Compounds

[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
CID 170069778
[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
CID 167020114
[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-fluoropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069548
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate
CID 146369379
hexadecyl 2-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]acetate
CID 170070654
[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-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069556
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
CID 166796644
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate?
The IUPAC name of [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate (CID 167275751) is [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate.
What is the SMILES notation for [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate?
The canonical SMILES for [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate is C#CC(CCn1cnc2c(NC(=O)CCCCCCCCCCCCC)nc(F)nc21)(COC(=O)CCCC)OC.
What is the InChIKey of [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate?
The InChIKey is LHHRANBCVQGBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FN5O4/c1-5-8-10-11-12-13-14-15-16-17-18-19-25(38)34-28-27-29(36-30(32)35-28)37(24-33-27)22-21-31(7-3,40-4)23-41-26(39)20-9-6-2/h3,24H,5-6,8-23H2,1-2,4H3,(H,34,35,36,38).
What are the key properties of [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate?
[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate has a molecular weight of 573.75 g/mol, XLogP of 6.75, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate is sourced from PubChem (CID 167275751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).