[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate

C30H36FN5O6 — CID 170069778

IUPAC[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
SMILESC#C[C@](CCn1cnc2c(NC(=O)c3ccccc3COC(=O)CCCCC)nc(F)nc21)(COC(=O)C(C)C)OC
InChIInChI=1S/C30H36FN5O6/c1-6-8-9-14-23(37)41-17-21-12-10-11-13-22(21)27(38)33-25-24-26(35-29(31)34-25)36(19-32-24)16-15-30(7-2,40-5)18-42-28(39)20(3)4/h2,10-13,19-20H,6,8-9,14-18H2,1,3-5H3,(H,33,34,35,38)/t30-/m0/s1
InChIKeyHBDNBNLEPBDHPR-PMERELPUSA-N
MW581.65 g/mol
LogP4.45
Rot. Bonds15

About [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate

[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate (PubChem CID 170069778) has the molecular formula C30H36FN5O6 and a molecular weight of 581.65 g/mol. Its IUPAC name is [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate.

Molecular Properties

Compound Name[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
PubChem CID170069778
Molecular FormulaC30H36FN5O6
Molecular Weight581.65 g/mol
Exact Mass581.26
IUPAC Name[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
SMILESC#C[C@](CCn1cnc2c(NC(=O)c3ccccc3COC(=O)CCCCC)nc(F)nc21)(COC(=O)C(C)C)OC
InChIInChI=1S/C30H36FN5O6/c1-6-8-9-14-23(37)41-17-21-12-10-11-13-22(21)27(38)33-25-24-26(35-29(31)34-25)36(19-32-24)16-15-30(7-2,40-5)18-42-28(39)20(3)4/h2,10-13,19-20H,6,8-9,14-18H2,1,3-5H3,(H,33,34,35,38)/t30-/m0/s1
InChIKeyHBDNBNLEPBDHPR-PMERELPUSA-N
XLogP4.45
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
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

[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate
CID 166754260
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate
CID 146369379
[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,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 166754173
[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
[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 174095119
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 174095230
[(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] icosyl carbonate
CID 166796644
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-methyloxolan-2-yl]methyl 2-(hexadecanoyloxymethyl)benzoate;ethane;methane
CID 156861225

Frequently Asked Questions

What is the IUPAC name of [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate?
The IUPAC name of [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate (CID 170069778) is [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate.
What is the SMILES notation for [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate?
The canonical SMILES for [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate is C#C[C@](CCn1cnc2c(NC(=O)c3ccccc3COC(=O)CCCCC)nc(F)nc21)(COC(=O)C(C)C)OC.
What is the InChIKey of [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate?
The InChIKey is HBDNBNLEPBDHPR-PMERELPUSA-N. The full InChI is InChI=1S/C30H36FN5O6/c1-6-8-9-14-23(37)41-17-21-12-10-11-13-22(21)27(38)33-25-24-26(35-29(31)34-25)36(19-32-24)16-15-30(7-2,40-5)18-42-28(39)20(3)4/h2,10-13,19-20H,6,8-9,14-18H2,1,3-5H3,(H,33,34,35,38)/t30-/m0/s1.
What are the key properties of [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate?
[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate has a molecular weight of 581.65 g/mol, XLogP of 4.45, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate is sourced from PubChem (CID 170069778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).