8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione

C17H19ClN4O3S — CID 3117104

IUPAC8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2CCc1ccccc1
InChIInChI=1S/C17H19ClN4O3S/c1-21-14-13(15(24)20-16(21)25)22(8-7-11-5-3-2-4-6-11)17(19-14)26-10-12(23)9-18/h2-6,12,23H,7-10H2,1H3,(H,20,24,25)
InChIKeyHSUGFIRYTRKMCH-UHFFFAOYSA-N
MW394.88 g/mol
LogP1.36
Rot. Bonds7

About 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione

8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 3117104) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID3117104
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2CCc1ccccc1
InChIInChI=1S/C17H19ClN4O3S/c1-21-14-13(15(24)20-16(21)25)22(8-7-11-5-3-2-4-6-11)17(19-14)26-10-12(23)9-18/h2-6,12,23H,7-10H2,1H3,(H,20,24,25)
InChIKeyHSUGFIRYTRKMCH-UHFFFAOYSA-N
XLogP1.36
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione with MolForge

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Related Compounds

8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 981765
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008122
7-[(E)-but-2-enyl]-8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008123
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 3117104) is 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2CCc1ccccc1.
What is the InChIKey of 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is HSUGFIRYTRKMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-21-14-13(15(24)20-16(21)25)22(8-7-11-5-3-2-4-6-11)17(19-14)26-10-12(23)9-18/h2-6,12,23H,7-10H2,1H3,(H,20,24,25).
What are the key properties of 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 394.88 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 3117104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).