1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione

C9H11FN4O2 — CID 141171430

IUPAC1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCF)c(=O)n2C
InChIInChI=1S/C9H11FN4O2/c1-12-5-11-7-6(12)8(15)14(4-3-10)9(16)13(7)2/h5H,3-4H2,1-2H3
InChIKeyBILVRBYXBOWJEO-UHFFFAOYSA-N
MW226.21 g/mol
LogP-0.60
Rot. Bonds2

About 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione

1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 141171430) has the molecular formula C9H11FN4O2 and a molecular weight of 226.21 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
PubChem CID141171430
Molecular FormulaC9H11FN4O2
Molecular Weight226.21 g/mol
Exact Mass226.09
IUPAC Name1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCF)c(=O)n2C
InChIInChI=1S/C9H11FN4O2/c1-12-5-11-7-6(12)8(15)14(4-3-10)9(16)13(7)2/h5H,3-4H2,1-2H3
InChIKeyBILVRBYXBOWJEO-UHFFFAOYSA-N
XLogP-0.60
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
1,3,7-trimethylpurine-2,6-dione
CID 131953138
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 51058619
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione (CID 141171430) is 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCF)c(=O)n2C.
What is the InChIKey of 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is BILVRBYXBOWJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O2/c1-12-5-11-7-6(12)8(15)14(4-3-10)9(16)13(7)2/h5H,3-4H2,1-2H3.
What are the key properties of 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione?
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 226.21 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 141171430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).