8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C17H19FN4O4S — CID 41476147

IUPAC8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SC[C@@H](O)CO)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C17H19FN4O4S/c1-20-14-13(15(25)21(2)17(20)26)22(7-10-3-5-11(18)6-4-10)16(19-14)27-9-12(24)8-23/h3-6,12,23-24H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyZNQBEZNZVMJFAQ-LBPRGKRZSA-N
MW394.43 g/mol
LogP0.07
Rot. Bonds6

About 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 41476147) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID41476147
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SC[C@@H](O)CO)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C17H19FN4O4S/c1-20-14-13(15(25)21(2)17(20)26)22(7-10-3-5-11(18)6-4-10)16(19-14)27-9-12(24)8-23/h3-6,12,23-24H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyZNQBEZNZVMJFAQ-LBPRGKRZSA-N
XLogP0.07
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1015955
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160
7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 3153532
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3152863
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 41476147) is 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SC[C@@H](O)CO)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZNQBEZNZVMJFAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c1-20-14-13(15(25)21(2)17(20)26)22(7-10-3-5-11(18)6-4-10)16(19-14)27-9-12(24)8-23/h3-6,12,23-24H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 394.43 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 41476147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).