(2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one

C17H26BN3O7S — CID 99867485

About (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one

(2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one (PubChem CID 99867485) has the molecular formula C17H26BN3O7S and a molecular weight of 427.29 g/mol. Its IUPAC name is (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one
• PubChem CID: 99867485
• Molecular Formula: C17H26BN3O7S
• Molecular Weight: 427.29 g/mol
• Exact Mass: 427.16
• IUPAC Name: (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one
• SMILES: CC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C
• InChI: InChI=1S/C17H26BN3O7S/c1-16(2)17(3,4)28-18(27-16)11-7-19-15(20-8-11)29(25,26)12-5-6-21(9-12)14(24)13(23)10-22/h7-8,12-13,22-23H,5-6,9-10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: JJZSIPSVHKDWQX-OLZOCXBDSA-N
• XLogP: -1.50
• TPSA: 139.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.29
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one?

The IUPAC name of (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one (CID 99867485) is (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one is CC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C.

What is the InChIKey of (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one?

The InChIKey is JJZSIPSVHKDWQX-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H26BN3O7S/c1-16(2)17(3,4)28-18(27-16)11-7-19-15(20-8-11)29(25,26)12-5-6-21(9-12)14(24)13(23)10-22/h7-8,12-13,22-23H,5-6,9-10H2,1-4H3/t12-,13+/m1/s1.

What are the key properties of (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one?

(2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one has a molecular weight of 427.29 g/mol, XLogP of -1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99867485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).