3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione

C19H20N6O2S — CID 35039882

IUPAC3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1ncc(-c3ccccc3)[nH]1)c(=O)n2C
InChIInChI=1S/C19H20N6O2S/c1-23-12-21-16-15(23)17(26)25(19(27)24(16)2)9-6-10-28-18-20-11-14(22-18)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,22)
InChIKeyKUCYQQNKSHCXNT-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.01
Rot. Bonds6

About 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione

3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione (PubChem CID 35039882) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione
PubChem CID35039882
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1ncc(-c3ccccc3)[nH]1)c(=O)n2C
InChIInChI=1S/C19H20N6O2S/c1-23-12-21-16-15(23)17(26)25(19(27)24(16)2)9-6-10-28-18-20-11-14(22-18)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,22)
InChIKeyKUCYQQNKSHCXNT-UHFFFAOYSA-N
XLogP2.01
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 7956698
1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 4838281
1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 112779507
3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione
CID 30990672
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194
5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one
CID 47163722
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 13108891
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione
CID 30760065

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione (CID 35039882) is 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCSc1ncc(-c3ccccc3)[nH]1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione?
The InChIKey is KUCYQQNKSHCXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-23-12-21-16-15(23)17(26)25(19(27)24(16)2)9-6-10-28-18-20-11-14(22-18)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,22).
What are the key properties of 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione has a molecular weight of 396.48 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione is sourced from PubChem (CID 35039882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).