[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid

C12H12BN5O4 — CID 169006312

IUPAC[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
SMILESNc1nc2ncn(Cc3ccc(OB(O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C12H12BN5O4/c14-12-16-10-9(11(19)17-12)18(6-15-10)5-7-1-3-8(4-2-7)22-13(20)21/h1-4,6,20-21H,5H2,(H3,14,16,17,19)
InChIKeyAPDHBMHUHBLKGE-UHFFFAOYSA-N
MW301.07 g/mol
LogP-0.90
Rot. Bonds4

About [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid

[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid (PubChem CID 169006312) has the molecular formula C12H12BN5O4 and a molecular weight of 301.07 g/mol. Its IUPAC name is [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
PubChem CID169006312
Molecular FormulaC12H12BN5O4
Molecular Weight301.07 g/mol
Exact Mass301.10
IUPAC Name[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
SMILESNc1nc2ncn(Cc3ccc(OB(O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C12H12BN5O4/c14-12-16-10-9(11(19)17-12)18(6-15-10)5-7-1-3-8(4-2-7)22-13(20)21/h1-4,6,20-21H,5H2,(H3,14,16,17,19)
InChIKeyAPDHBMHUHBLKGE-UHFFFAOYSA-N
XLogP-0.90
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.07
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid (CID 169006312) is [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid is Nc1nc2ncn(Cc3ccc(OB(O)O)cc3)c2c(=O)[nH]1.
What is the InChIKey of [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid?
The InChIKey is APDHBMHUHBLKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN5O4/c14-12-16-10-9(11(19)17-12)18(6-15-10)5-7-1-3-8(4-2-7)22-13(20)21/h1-4,6,20-21H,5H2,(H3,14,16,17,19).
What are the key properties of [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid?
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid has a molecular weight of 301.07 g/mol, XLogP of -0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).