(3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one

C18H21BN2O5S — CID 161078251

About (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one

(3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one (PubChem CID 161078251) has the molecular formula C18H21BN2O5S and a molecular weight of 388.25 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

• Compound Name: (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one
• PubChem CID: 161078251
• Molecular Formula: C18H21BN2O5S
• Molecular Weight: 388.25 g/mol
• Exact Mass: 388.13
• IUPAC Name: (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one
• SMILES: CSC[C@H](CO)CC(=O)c1cnc(Oc2ccc3c(c2C)B(O)OC3)cn1
• InChI: InChI=1S/C18H21BN2O5S/c1-11-16(4-3-13-9-25-19(24)18(11)13)26-17-7-20-14(6-21-17)15(23)5-12(8-22)10-27-2/h3-4,6-7,12,22,24H,5,8-10H2,1-2H3/t12-/m0/s1
• InChIKey: UFOKYMKDXHWDJY-LBPRGKRZSA-N
• XLogP: 1.34
• TPSA: 101.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.25
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one?

The IUPAC name of (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one (CID 161078251) is (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one.

What is the SMILES notation for (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one?

The canonical SMILES for (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one is CSC[C@H](CO)CC(=O)c1cnc(Oc2ccc3c(c2C)B(O)OC3)cn1.

What is the InChIKey of (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one?

The InChIKey is UFOKYMKDXHWDJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21BN2O5S/c1-11-16(4-3-13-9-25-19(24)18(11)13)26-17-7-20-14(6-21-17)15(23)5-12(8-22)10-27-2/h3-4,6-7,12,22,24H,5,8-10H2,1-2H3/t12-/m0/s1.

What are the key properties of (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one?

(3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 388.25 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 161078251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).