8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione

C20H25ClN4O4S — CID 59405120

IUPAC8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2ccc(S(C)(=O)=O)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H25ClN4O4S/c1-3-4-5-12-24-17-16(22-19(21)23-17)18(26)25(20(24)27)13-6-7-14-8-10-15(11-9-14)30(2,28)29/h8-11H,3-7,12-13H2,1-2H3,(H,22,23)
InChIKeyZBHCTMDUXMMCRI-UHFFFAOYSA-N
MW452.96 g/mol
LogP2.77
Rot. Bonds9

About 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione

8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione (PubChem CID 59405120) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
PubChem CID59405120
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC Name8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2ccc(S(C)(=O)=O)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H25ClN4O4S/c1-3-4-5-12-24-17-16(22-19(21)23-17)18(26)25(20(24)27)13-6-7-14-8-10-15(11-9-14)30(2,28)29/h8-11H,3-7,12-13H2,1-2H3,(H,22,23)
InChIKeyZBHCTMDUXMMCRI-UHFFFAOYSA-N
XLogP2.77
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione (CID 59405120) is 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(CCCc2ccc(S(C)(=O)=O)cc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione?
The InChIKey is ZBHCTMDUXMMCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-3-4-5-12-24-17-16(22-19(21)23-17)18(26)25(20(24)27)13-6-7-14-8-10-15(11-9-14)30(2,28)29/h8-11H,3-7,12-13H2,1-2H3,(H,22,23).
What are the key properties of 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione?
8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione has a molecular weight of 452.96 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59405120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).