7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione

C23H28N6O4S — CID 98378464

About 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione

7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione (PubChem CID 98378464) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
• PubChem CID: 98378464
• Molecular Formula: C23H28N6O4S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.19
• IUPAC Name: 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
• SMILES: C[C@H](CSc1nc2ccccc2o1)Cn1c(N2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C23H28N6O4S/c1-13(12-34-23-24-16-7-5-6-8-17(16)33-23)9-29-18-19(27(4)22(31)26-20(18)30)25-21(29)28-10-14(2)32-15(3)11-28/h5-8,13-15H,9-12H2,1-4H3,(H,26,30,31)/t13-,14+,15+/m0/s1
• InChIKey: FXCITHKKIHIOOZ-RRFJBIMHSA-N
• XLogP: 2.61
• TPSA: 111.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione (CID 98378464) is 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione is C[C@H](CSc1nc2ccccc2o1)Cn1c(N2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione?

The InChIKey is FXCITHKKIHIOOZ-RRFJBIMHSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-13(12-34-23-24-16-7-5-6-8-17(16)33-23)9-29-18-19(27(4)22(31)26-20(18)30)25-21(29)28-10-14(2)32-15(3)11-28/h5-8,13-15H,9-12H2,1-4H3,(H,26,30,31)/t13-,14+,15+/m0/s1.

What are the key properties of 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione?

7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione has a molecular weight of 484.58 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 98378464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).