7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione

C16H17FN4O2S — CID 892910

IUPAC7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H17FN4O2S/c1-4-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-9-10-7-5-6-8-11(10)17/h5-8H,4,9H2,1-3H3
InChIKeyPHWTVHZXPJJTLR-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.88
Rot. Bonds4

About 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione

7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 892910) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
PubChem CID892910
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H17FN4O2S/c1-4-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-9-10-7-5-6-8-11(10)17/h5-8H,4,9H2,1-3H3
InChIKeyPHWTVHZXPJJTLR-UHFFFAOYSA-N
XLogP1.88
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 5298822
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 889586
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1272659
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione (CID 892910) is 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione is CCn1c(SCc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is PHWTVHZXPJJTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-4-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-9-10-7-5-6-8-11(10)17/h5-8H,4,9H2,1-3H3.
What are the key properties of 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 348.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 892910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).