8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C18H22N4O3S — CID 986829

About 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 986829) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• PubChem CID: 986829
• Molecular Formula: C18H22N4O3S
• Molecular Weight: 374.47 g/mol
• Exact Mass: 374.14
• IUPAC Name: 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
• SMILES: Cc1cccc(Cn2c(SC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C18H22N4O3S/c1-11-6-5-7-13(8-11)9-22-14-15(19-17(22)26-10-12(2)23)20(3)18(25)21(4)16(14)24/h5-8,12,23H,9-10H2,1-4H3/t12-/m1/s1
• InChIKey: PMYOLOVTKDDEFL-GFCCVEGCSA-N
• XLogP: 1.26
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.47
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The IUPAC name of 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 986829) is 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The canonical SMILES for 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(SC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

The InChIKey is PMYOLOVTKDDEFL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-6-5-7-13(8-11)9-22-14-15(19-17(22)26-10-12(2)23)20(3)18(25)21(4)16(14)24/h5-8,12,23H,9-10H2,1-4H3/t12-/m1/s1.

What are the key properties of 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?

8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 374.47 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 986829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).