8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C18H22N4O3S — CID 3152863

IUPAC8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(SCCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-5-7-13(8-6-12)11-22-14-15(19-17(22)26-10-4-9-23)20(2)18(25)21(3)16(14)24/h5-8,23H,4,9-11H2,1-3H3
InChIKeyYPVDZYIDYYBYNL-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.26
Rot. Bonds6

About 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 3152863) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID3152863
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(SCCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-5-7-13(8-6-12)11-22-14-15(19-17(22)26-10-4-9-23)20(2)18(25)21(3)16(14)24/h5-8,23H,4,9-11H2,1-3H3
InChIKeyYPVDZYIDYYBYNL-UHFFFAOYSA-N
XLogP1.26
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 3152863) is 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(SCCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is YPVDZYIDYYBYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-5-7-13(8-6-12)11-22-14-15(19-17(22)26-10-4-9-23)20(2)18(25)21(3)16(14)24/h5-8,23H,4,9-11H2,1-3H3.
What are the key properties of 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 374.47 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 3152863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).