[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

C14H17F6N4O6P — CID 19349736

IUPAC[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCn1c(=O)c2c(ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)n(C)c1=O
InChIInChI=1S/C14H17F6N4O6P/c1-22-9-8(10(25)23(2)11(22)26)24(7-21-9)3-4-30-12(31(27,28)29,5-13(15,16)17)6-14(18,19)20/h7H,3-6H2,1-2H3,(H2,27,28,29)
InChIKeyRQVXGSQUCMZIQC-UHFFFAOYSA-N
MW482.27 g/mol
LogP1.23
Rot. Bonds7

About [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (PubChem CID 19349736) has the molecular formula C14H17F6N4O6P and a molecular weight of 482.27 g/mol. Its IUPAC name is [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
PubChem CID19349736
Molecular FormulaC14H17F6N4O6P
Molecular Weight482.27 g/mol
Exact Mass482.08
IUPAC Name[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCn1c(=O)c2c(ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)n(C)c1=O
InChIInChI=1S/C14H17F6N4O6P/c1-22-9-8(10(25)23(2)11(22)26)24(7-21-9)3-4-30-12(31(27,28)29,5-13(15,16)17)6-14(18,19)20/h7H,3-6H2,1-2H3,(H2,27,28,29)
InChIKeyRQVXGSQUCMZIQC-UHFFFAOYSA-N
XLogP1.23
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The IUPAC name of [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (CID 19349736) is [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is Cn1c(=O)c2c(ncn2CCOC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)n(C)c1=O.
What is the InChIKey of [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The InChIKey is RQVXGSQUCMZIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6N4O6P/c1-22-9-8(10(25)23(2)11(22)26)24(7-21-9)3-4-30-12(31(27,28)29,5-13(15,16)17)6-14(18,19)20/h7H,3-6H2,1-2H3,(H2,27,28,29).
What are the key properties of [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid has a molecular weight of 482.27 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 19349736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).