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

C18H28BN3O5S — CID 99867768

IUPAC(2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(SC[C@@H]3CCCN3C(=O)[C@H](O)CO)nc2)OC1(C)C
InChIInChI=1S/C18H28BN3O5S/c1-17(2)18(3,4)27-19(26-17)12-8-20-16(21-9-12)28-11-13-6-5-7-22(13)15(25)14(24)10-23/h8-9,13-14,23-24H,5-7,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyZBOWDWSQELBDBO-UONOGXRCSA-N
MW409.32 g/mol
LogP0.21
Rot. Bonds6

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

(2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 99867768) has the molecular formula C18H28BN3O5S and a molecular weight of 409.32 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one
PubChem CID99867768
Molecular FormulaC18H28BN3O5S
Molecular Weight409.32 g/mol
Exact Mass409.18
IUPAC Name(2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(SC[C@@H]3CCCN3C(=O)[C@H](O)CO)nc2)OC1(C)C
InChIInChI=1S/C18H28BN3O5S/c1-17(2)18(3,4)27-19(26-17)12-8-20-16(21-9-12)28-11-13-6-5-7-22(13)15(25)14(24)10-23/h8-9,13-14,23-24H,5-7,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyZBOWDWSQELBDBO-UONOGXRCSA-N
XLogP0.21
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-dihydroxy-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]propan-1-one
CID 99867793
1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanone
CID 99884339
2,3-dihydroxy-1-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propan-1-one
CID 71634071
(2S)-2,3-dihydroxy-1-[(2R)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-1-one
CID 99867655
2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
CID 99867774
1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
CID 99884352
(2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 99867372
(2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide
CID 99935112
2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 71634057
(2R)-2,3-dihydroxy-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867631
(2S)-2,3-dihydroxy-1-[(3S)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867632
2,3-dihydroxy-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 71632733

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one (CID 99867768) is (2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one is CC1(C)OB(c2cnc(SC[C@@H]3CCCN3C(=O)[C@H](O)CO)nc2)OC1(C)C.
What is the InChIKey of (2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZBOWDWSQELBDBO-UONOGXRCSA-N. The full InChI is InChI=1S/C18H28BN3O5S/c1-17(2)18(3,4)27-19(26-17)12-8-20-16(21-9-12)28-11-13-6-5-7-22(13)15(25)14(24)10-23/h8-9,13-14,23-24H,5-7,10-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of (2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one?
(2R)-2,3-dihydroxy-1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 409.32 g/mol, XLogP of 0.21, 6 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-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99867768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).