2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid

C10H16BN3O5 — CID 123783782

IUPAC2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid
SMILESCC(C)(O)C(C)(OB(O)c1cnc(N)nc1)C(=O)O
InChIInChI=1S/C10H16BN3O5/c1-9(2,17)10(3,7(15)16)19-11(18)6-4-13-8(12)14-5-6/h4-5,17-18H,1-3H3,(H,15,16)(H2,12,13,14)
InChIKeyOOTCATORAHBROT-UHFFFAOYSA-N
MW269.07 g/mol
LogP-1.62
Rot. Bonds5

About 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid

2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid (PubChem CID 123783782) has the molecular formula C10H16BN3O5 and a molecular weight of 269.07 g/mol. Its IUPAC name is 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid
PubChem CID123783782
Molecular FormulaC10H16BN3O5
Molecular Weight269.07 g/mol
Exact Mass269.12
IUPAC Name2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid
SMILESCC(C)(O)C(C)(OB(O)c1cnc(N)nc1)C(=O)O
InChIInChI=1S/C10H16BN3O5/c1-9(2,17)10(3,7(15)16)19-11(18)6-4-13-8(12)14-5-6/h4-5,17-18H,1-3H3,(H,15,16)(H2,12,13,14)
InChIKeyOOTCATORAHBROT-UHFFFAOYSA-N
XLogP-1.62
TPSA138.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid (CID 123783782) is 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid is CC(C)(O)C(C)(OB(O)c1cnc(N)nc1)C(=O)O.
What is the InChIKey of 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid?
The InChIKey is OOTCATORAHBROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BN3O5/c1-9(2,17)10(3,7(15)16)19-11(18)6-4-13-8(12)14-5-6/h4-5,17-18H,1-3H3,(H,15,16)(H2,12,13,14).
What are the key properties of 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid?
2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid has a molecular weight of 269.07 g/mol, XLogP of -1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminopyrimidin-5-yl)-hydroxyboranyl]oxy-3-hydroxy-2,3-dimethylbutanoic acid is sourced from PubChem (CID 123783782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).