[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate

C33H54FN5O5 — CID 166796644

IUPAC[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
SMILESC#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H54FN5O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43-32(41)44-27(33(5-2,25-40)42-3)24-39-26-36-28-29(35)37-31(34)38-30(28)39/h2,26-27,40H,4,6-25H2,1,3H3,(H2,35,37,38)/t27-,33?/m0/s1
InChIKeyIFISWVWUAQOZEE-GFDSEFBSSA-N
MW619.82 g/mol
LogP7.12
Rot. Bonds25

About [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate

[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate (PubChem CID 166796644) has the molecular formula C33H54FN5O5 and a molecular weight of 619.82 g/mol. Its IUPAC name is [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate.

Molecular Properties

Compound Name[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
PubChem CID166796644
Molecular FormulaC33H54FN5O5
Molecular Weight619.82 g/mol
Exact Mass619.41
IUPAC Name[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
SMILESC#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H54FN5O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43-32(41)44-27(33(5-2,25-40)42-3)24-39-26-36-28-29(35)37-31(34)38-30(28)39/h2,26-27,40H,4,6-25H2,1,3H3,(H2,35,37,38)/t27-,33?/m0/s1
InChIKeyIFISWVWUAQOZEE-GFDSEFBSSA-N
XLogP7.12
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.82
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
CID 167019984
[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
CID 167020114
[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate
CID 170070219
[(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)-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
[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
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-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate
CID 170069649
cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 170069402
[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
CID 170069778

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate?
The IUPAC name of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate (CID 166796644) is [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate.
What is the SMILES notation for [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate?
The canonical SMILES for [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate is C#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate?
The InChIKey is IFISWVWUAQOZEE-GFDSEFBSSA-N. The full InChI is InChI=1S/C33H54FN5O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43-32(41)44-27(33(5-2,25-40)42-3)24-39-26-36-28-29(35)37-31(34)38-30(28)39/h2,26-27,40H,4,6-25H2,1,3H3,(H2,35,37,38)/t27-,33?/m0/s1.
What are the key properties of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate?
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate has a molecular weight of 619.82 g/mol, XLogP of 7.12, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate is sourced from PubChem (CID 166796644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).