7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione

C14H17F6N4O3P — CID 57129559

IUPAC7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOCP(CC(F)(F)F)CC(F)(F)F)n(C)c1=O
InChIInChI=1S/C14H17F6N4O3P/c1-22-10-9(11(25)23(2)12(22)26)24(7-21-10)3-4-27-8-28(5-13(15,16)17)6-14(18,19)20/h7H,3-6,8H2,1-2H3
InChIKeyNYFISASSZFLCKP-UHFFFAOYSA-N
MW434.28 g/mol
LogP2.01
Rot. Bonds7

About 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 57129559) has the molecular formula C14H17F6N4O3P and a molecular weight of 434.28 g/mol. Its IUPAC name is 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID57129559
Molecular FormulaC14H17F6N4O3P
Molecular Weight434.28 g/mol
Exact Mass434.09
IUPAC Name7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOCP(CC(F)(F)F)CC(F)(F)F)n(C)c1=O
InChIInChI=1S/C14H17F6N4O3P/c1-22-10-9(11(25)23(2)12(22)26)24(7-21-10)3-4-27-8-28(5-13(15,16)17)6-14(18,19)20/h7H,3-6,8H2,1-2H3
InChIKeyNYFISASSZFLCKP-UHFFFAOYSA-N
XLogP2.01
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
CID 110180579
[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349736
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride
CID 110180837
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110180881
7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-6-chloropurin-2-amine
CID 56990062
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142

Frequently Asked Questions

What is the IUPAC name of 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione (CID 57129559) is 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCOCP(CC(F)(F)F)CC(F)(F)F)n(C)c1=O.
What is the InChIKey of 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is NYFISASSZFLCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6N4O3P/c1-22-10-9(11(25)23(2)12(22)26)24(7-21-10)3-4-27-8-28(5-13(15,16)17)6-14(18,19)20/h7H,3-6,8H2,1-2H3.
What are the key properties of 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 434.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 57129559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).