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

C19H26FN5O4 — CID 167019984

IUPAC[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
SMILESC#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)C(C)(C)CCC
InChIInChI=1S/C19H26FN5O4/c1-6-8-18(3,4)16(27)29-12(19(7-2,10-26)28-5)9-25-11-22-13-14(21)23-17(20)24-15(13)25/h2,11-12,26H,6,8-10H2,1,3-5H3,(H2,21,23,24)/t12-,19?/m0/s1
InChIKeyFWNSOIHTXCHKLJ-HSLMYDHPSA-N
MW407.45 g/mol
LogP1.30
Rot. Bonds9

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

[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate (PubChem CID 167019984) has the molecular formula C19H26FN5O4 and a molecular weight of 407.45 g/mol. Its IUPAC name is [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
PubChem CID167019984
Molecular FormulaC19H26FN5O4
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Name[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
SMILESC#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)C(C)(C)CCC
InChIInChI=1S/C19H26FN5O4/c1-6-8-18(3,4)16(27)29-12(19(7-2,10-26)28-5)9-25-11-22-13-14(21)23-17(20)24-15(13)25/h2,11-12,26H,6,8-10H2,1,3-5H3,(H2,21,23,24)/t12-,19?/m0/s1
InChIKeyFWNSOIHTXCHKLJ-HSLMYDHPSA-N
XLogP1.30
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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] icosyl carbonate
CID 166796644
[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
[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
CID 167020114
[(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
[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate
CID 174002082
[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-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
[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
ethyl N-[1-(6-amino-2-fluoropurin-9-yl)-2,2,2-trichloroethyl]carbamate
CID 155539118

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] 2,2-dimethylpentanoate?
The IUPAC name of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate (CID 167019984) is [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate.
What is the SMILES notation for [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate?
The canonical SMILES for [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate is C#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)C(C)(C)CCC.
What is the InChIKey of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate?
The InChIKey is FWNSOIHTXCHKLJ-HSLMYDHPSA-N. The full InChI is InChI=1S/C19H26FN5O4/c1-6-8-18(3,4)16(27)29-12(19(7-2,10-26)28-5)9-25-11-22-13-14(21)23-17(20)24-15(13)25/h2,11-12,26H,6,8-10H2,1,3-5H3,(H2,21,23,24)/t12-,19?/m0/s1.
What are the key properties of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate?
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate has a molecular weight of 407.45 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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] 2,2-dimethylpentanoate is sourced from PubChem (CID 167019984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).