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

C19H26FN5O4 — CID 146369379

IUPAC[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate
SMILESC#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)CCCCCC
InChIInChI=1S/C19H26FN5O4/c1-4-6-7-8-9-14(27)29-13(19(5-2,11-26)28-3)10-25-12-22-15-16(21)23-18(20)24-17(15)25/h2,12-13,26H,4,6-11H2,1,3H3,(H2,21,23,24)/t13-,19?/m0/s1
InChIKeyMFAYKMDUVJVDJJ-YTJLLHSVSA-N
MW407.45 g/mol
LogP1.44
Rot. Bonds11

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

[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate (PubChem CID 146369379) 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] heptanoate.

Molecular Properties

Compound Name[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate
PubChem CID146369379
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] heptanoate
SMILESC#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)CCCCCC
InChIInChI=1S/C19H26FN5O4/c1-4-6-7-8-9-14(27)29-13(19(5-2,11-26)28-3)10-25-12-22-15-16(21)23-18(20)24-17(15)25/h2,12-13,26H,4,6-11H2,1,3H3,(H2,21,23,24)/t13-,19?/m0/s1
InChIKeyMFAYKMDUVJVDJJ-YTJLLHSVSA-N
XLogP1.44
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.44
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] icosyl carbonate
CID 166796644
[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
CID 167020114
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
CID 167019984
[(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
[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
[(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-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
CID 170069778
[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
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157

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] heptanoate?
The IUPAC name of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate (CID 146369379) is [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate.
What is the SMILES notation for [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate?
The canonical SMILES for [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate is C#CC(CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)CCCCCC.
What is the InChIKey of [(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate?
The InChIKey is MFAYKMDUVJVDJJ-YTJLLHSVSA-N. The full InChI is InChI=1S/C19H26FN5O4/c1-4-6-7-8-9-14(27)29-13(19(5-2,11-26)28-3)10-25-12-22-15-16(21)23-18(20)24-17(15)25/h2,12-13,26H,4,6-11H2,1,3H3,(H2,21,23,24)/t13-,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] heptanoate?
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate has a molecular weight of 407.45 g/mol, XLogP of 1.44, 11 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] heptanoate is sourced from PubChem (CID 146369379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).