[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid

C13H12BN3O4 — CID 169006274

IUPAC[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
SMILESO=c1[nH]cnc2c1ccn2Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C13H12BN3O4/c18-13-11-5-6-17(12(11)15-8-16-13)7-9-1-3-10(4-2-9)21-14(19)20/h1-6,8,19-20H,7H2,(H,15,16,18)
InChIKeyXVAUZVNOAHXGBS-UHFFFAOYSA-N
MW285.07 g/mol
LogP0.12
Rot. Bonds4

About [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid

[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid (PubChem CID 169006274) has the molecular formula C13H12BN3O4 and a molecular weight of 285.07 g/mol. Its IUPAC name is [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
PubChem CID169006274
Molecular FormulaC13H12BN3O4
Molecular Weight285.07 g/mol
Exact Mass285.09
IUPAC Name[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
SMILESO=c1[nH]cnc2c1ccn2Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C13H12BN3O4/c18-13-11-5-6-17(12(11)15-8-16-13)7-9-1-3-10(4-2-9)21-14(19)20/h1-6,8,19-20H,7H2,(H,15,16,18)
InChIKeyXVAUZVNOAHXGBS-UHFFFAOYSA-N
XLogP0.12
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.07
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid (CID 169006274) is [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid is O=c1[nH]cnc2c1ccn2Cc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid?
The InChIKey is XVAUZVNOAHXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BN3O4/c18-13-11-5-6-17(12(11)15-8-16-13)7-9-1-3-10(4-2-9)21-14(19)20/h1-6,8,19-20H,7H2,(H,15,16,18).
What are the key properties of [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid?
[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid has a molecular weight of 285.07 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).