8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione

C23H26N4O4S — CID 1114991

About 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione

8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione (PubChem CID 1114991) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
• PubChem CID: 1114991
• Molecular Formula: C23H26N4O4S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.17
• IUPAC Name: 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
• SMILES: CC[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12
• InChI: InChI=1S/C23H26N4O4S/c1-4-14(2)32-23-24-20-19(21(29)25-22(30)26(20)3)27(23)12-16(28)13-31-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,28H,4,12-13H2,1-3H3,(H,25,29,30)/t14-,16+/m0/s1
• InChIKey: FBMRYHCMQDVSNA-GOEBONIOSA-N
• XLogP: 2.91
• TPSA: 102.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione (CID 1114991) is 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione is CC[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12.

What is the InChIKey of 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione?

The InChIKey is FBMRYHCMQDVSNA-GOEBONIOSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-14(2)32-23-24-20-19(21(29)25-22(30)26(20)3)27(23)12-16(28)13-31-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,28H,4,12-13H2,1-3H3,(H,25,29,30)/t14-,16+/m0/s1.

What are the key properties of 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione?

8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 454.55 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1114991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).