7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

C22H27ClN4O4S — CID 90402718

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCSc1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-25-19-18(27(21(24-19)32-2)14-15-7-9-16(23)10-8-15)20(28)26(22(25)29)11-5-13-31-17-6-3-4-12-30-17/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyPIEOCNVNKLQFLR-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.25
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (PubChem CID 90402718) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
PubChem CID90402718
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCSc1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-25-19-18(27(21(24-19)32-2)14-15-7-9-16(23)10-8-15)20(28)26(22(25)29)11-5-13-31-17-6-3-4-12-30-17/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyPIEOCNVNKLQFLR-UHFFFAOYSA-N
XLogP3.25
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (CID 90402718) is 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is CSc1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The InChIKey is PIEOCNVNKLQFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-25-19-18(27(21(24-19)32-2)14-15-7-9-16(23)10-8-15)20(28)26(22(25)29)11-5-13-31-17-6-3-4-12-30-17/h7-10,17H,3-6,11-14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione has a molecular weight of 479.00 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is sourced from PubChem (CID 90402718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).