[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

C18H19F6N6O4P — CID 21253161

IUPAC[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESNc1nc(Nc2ccccc2)c2ncn(CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)c2n1
InChIInChI=1S/C18H19F6N6O4P/c19-17(20,21)8-16(35(31,32)33,9-18(22,23)24)34-7-6-30-10-26-12-13(28-15(25)29-14(12)30)27-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,31,32,33)(H3,25,27,28,29)
InChIKeyYOPWHZBHEAROEG-UHFFFAOYSA-N
MW528.35 g/mol
LogP3.95
Rot. Bonds9

About [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (PubChem CID 21253161) has the molecular formula C18H19F6N6O4P and a molecular weight of 528.35 g/mol. Its IUPAC name is [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
PubChem CID21253161
Molecular FormulaC18H19F6N6O4P
Molecular Weight528.35 g/mol
Exact Mass528.11
IUPAC Name[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESNc1nc(Nc2ccccc2)c2ncn(CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)c2n1
InChIInChI=1S/C18H19F6N6O4P/c19-17(20,21)8-16(35(31,32)33,9-18(22,23)24)34-7-6-30-10-26-12-13(28-15(25)29-14(12)30)27-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,31,32,33)(H3,25,27,28,29)
InChIKeyYOPWHZBHEAROEG-UHFFFAOYSA-N
XLogP3.95
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253163
[3-[1-[2-amino-6-(2-methylanilino)purin-9-yl]propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253164
[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349735
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477
2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
CID 118972725
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 18936549
[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349736
9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
CID 15667236
2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
CID 44583132
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid
CID 67522929
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The IUPAC name of [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (CID 21253161) is [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is Nc1nc(Nc2ccccc2)c2ncn(CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)c2n1.
What is the InChIKey of [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The InChIKey is YOPWHZBHEAROEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N6O4P/c19-17(20,21)8-16(35(31,32)33,9-18(22,23)24)34-7-6-30-10-26-12-13(28-15(25)29-14(12)30)27-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,31,32,33)(H3,25,27,28,29).
What are the key properties of [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid has a molecular weight of 528.35 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 21253161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).