lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide

C30H33B2LiN6O11 — CID 161161621

About lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide

lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide (PubChem CID 161161621) has the molecular formula C30H33B2LiN6O11 and a molecular weight of 682.19 g/mol. Its IUPAC name is lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
• PubChem CID: 161161621
• Molecular Formula: C30H33B2LiN6O11
• Molecular Weight: 682.19 g/mol
• Exact Mass: 682.26
• IUPAC Name: lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
• SMILES: CCOC(=O)CC1OB(O)c2cc(Oc3cc(N)ncn3)cc(C)c21.Cc1cc(Oc2cc(N)ncn2)cc2c1C(CC(=O)O)OB2O.[Li+].[OH-]
• InChI: InChI=1S/C16H18BN3O5.C14H14BN3O5.Li.H2O/c1-3-23-15(21)6-12-16-9(2)4-10(5-11(16)17(22)25-12)24-14-7-13(18)19-8-20-14;1-7-2-8(22-12-5-11(16)17-6-18-12)3-9-14(7)10(4-13(19)20)23-15(9)21;;/h4-5,7-8,12,22H,3,6H2,1-2H3,(H2,18,19,20);2-3,5-6,10,21H,4H2,1H3,(H,19,20)(H2,16,17,18);;1H2/q;;+1;/p-1
• InChIKey: UPZNKSOBQCQVFT-UHFFFAOYSA-M
• XLogP: -1.91
• TPSA: 274.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.19
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide?

The IUPAC name of lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide (CID 161161621) is lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide.

What is the SMILES notation for lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide?

The canonical SMILES for lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide is CCOC(=O)CC1OB(O)c2cc(Oc3cc(N)ncn3)cc(C)c21.Cc1cc(Oc2cc(N)ncn2)cc2c1C(CC(=O)O)OB2O.[Li+].[OH-].

What is the InChIKey of lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide?

The InChIKey is UPZNKSOBQCQVFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18BN3O5.C14H14BN3O5.Li.H2O/c1-3-23-15(21)6-12-16-9(2)4-10(5-11(16)17(22)25-12)24-14-7-13(18)19-8-20-14;1-7-2-8(22-12-5-11(16)17-6-18-12)3-9-14(7)10(4-13(19)20)23-15(9)21;;/h4-5,7-8,12,22H,3,6H2,1-2H3,(H2,18,19,20);2-3,5-6,10,21H,4H2,1H3,(H,19,20)(H2,16,17,18);;1H2/q;;+1;/p-1.

What are the key properties of lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide?

lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide has a molecular weight of 682.19 g/mol, XLogP of -1.91, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide is sourced from PubChem (CID 161161621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).