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

C21H34BN3O5S — CID 99867832

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

(2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one (PubChem CID 99867832) has the molecular formula C21H34BN3O5S and a molecular weight of 451.40 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one
• PubChem CID: 99867832
• Molecular Formula: C21H34BN3O5S
• Molecular Weight: 451.40 g/mol
• Exact Mass: 451.23
• IUPAC Name: (2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one
• SMILES: CC1(C)OB(c2cnc(SCCCC3CCN(C(=O)[C@H](O)CO)CC3)nc2)OC1(C)C
• InChI: InChI=1S/C21H34BN3O5S/c1-20(2)21(3,4)30-22(29-20)16-12-23-19(24-13-16)31-11-5-6-15-7-9-25(10-8-15)18(28)17(27)14-26/h12-13,15,17,26-27H,5-11,14H2,1-4H3/t17-/m1/s1
• InChIKey: LNPQJAVTLWKKAW-QGZVFWFLSA-N
• XLogP: 1.24
• TPSA: 105.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.40
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one (CID 99867832) is (2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for (2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one is CC1(C)OB(c2cnc(SCCCC3CCN(C(=O)[C@H](O)CO)CC3)nc2)OC1(C)C.

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

The InChIKey is LNPQJAVTLWKKAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H34BN3O5S/c1-20(2)21(3,4)30-22(29-20)16-12-23-19(24-13-16)31-11-5-6-15-7-9-25(10-8-15)18(28)17(27)14-26/h12-13,15,17,26-27H,5-11,14H2,1-4H3/t17-/m1/s1.

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

(2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one has a molecular weight of 451.40 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,3-dihydroxy-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99867832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).