7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione

C17H16BrN5O3S — CID 40791731

About 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione

7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione (PubChem CID 40791731) has the molecular formula C17H16BrN5O3S and a molecular weight of 450.32 g/mol. Its IUPAC name is 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione
• PubChem CID: 40791731
• Molecular Formula: C17H16BrN5O3S
• Molecular Weight: 450.32 g/mol
• Exact Mass: 449.02
• IUPAC Name: 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione
• SMILES: C[C@@H](CSc1nc2ccccc2o1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C17H16BrN5O3S/c1-9(8-27-17-19-10-5-3-4-6-11(10)26-17)7-23-12-13(20-15(23)18)22(2)16(25)21-14(12)24/h3-6,9H,7-8H2,1-2H3,(H,21,24,25)/t9-/m1/s1
• InChIKey: BAYAOYPRPAQFCN-SECBINFHSA-N
• XLogP: 2.76
• TPSA: 98.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.32
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione (CID 40791731) is 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione is C[C@@H](CSc1nc2ccccc2o1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione?

The InChIKey is BAYAOYPRPAQFCN-SECBINFHSA-N. The full InChI is InChI=1S/C17H16BrN5O3S/c1-9(8-27-17-19-10-5-3-4-6-11(10)26-17)7-23-12-13(20-15(23)18)22(2)16(25)21-14(12)24/h3-6,9H,7-8H2,1-2H3,(H,21,24,25)/t9-/m1/s1.

What are the key properties of 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione?

7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione has a molecular weight of 450.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione is sourced from PubChem (CID 40791731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).