8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C19H24N4O6S — CID 41036449

About 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 41036449) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• PubChem CID: 41036449
• Molecular Formula: C19H24N4O6S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.14
• IUPAC Name: 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• SMILES: Cc1ccccc1OC[C@H](O)Cn1c(SC[C@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C19H24N4O6S/c1-11-5-3-4-6-14(11)29-9-12(25)7-23-15-16(22(2)18(28)21-17(15)27)20-19(23)30-10-13(26)8-24/h3-6,12-13,24-26H,7-10H2,1-2H3,(H,21,27,28)/t12-,13-/m1/s1
• InChIKey: TWUZNNZDKAPPBV-CHWSQXEVSA-N
• XLogP: -0.38
• TPSA: 142.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 41036449) is 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1ccccc1OC[C@H](O)Cn1c(SC[C@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The InChIKey is TWUZNNZDKAPPBV-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-11-5-3-4-6-14(11)29-9-12(25)7-23-15-16(22(2)18(28)21-17(15)27)20-19(23)30-10-13(26)8-24/h3-6,12-13,24-26H,7-10H2,1-2H3,(H,21,27,28)/t12-,13-/m1/s1.

What are the key properties of 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 436.49 g/mol, XLogP of -0.38, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 41036449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).