[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid

C12H12BN5O3 — CID 169006248

IUPAC[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
SMILESNc1ncnc2c1ncn2Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C12H12BN5O3/c14-11-10-12(16-6-15-11)18(7-17-10)5-8-1-3-9(4-2-8)21-13(19)20/h1-4,6-7,19-20H,5H2,(H2,14,15,16)
InChIKeyIDZDNTCTWLKZQE-UHFFFAOYSA-N
MW285.07 g/mol
LogP-0.19
Rot. Bonds4

About [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid

[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid (PubChem CID 169006248) has the molecular formula C12H12BN5O3 and a molecular weight of 285.07 g/mol. Its IUPAC name is [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
PubChem CID169006248
Molecular FormulaC12H12BN5O3
Molecular Weight285.07 g/mol
Exact Mass285.10
IUPAC Name[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
SMILESNc1ncnc2c1ncn2Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C12H12BN5O3/c14-11-10-12(16-6-15-11)18(7-17-10)5-8-1-3-9(4-2-8)21-13(19)20/h1-4,6-7,19-20H,5H2,(H2,14,15,16)
InChIKeyIDZDNTCTWLKZQE-UHFFFAOYSA-N
XLogP-0.19
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.07
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
9-[(2-chloro-4-pyridinyl)methyl]purin-6-amine
CID 62469538
9-[[4-(aminomethyl)-2-chlorophenyl]methyl]purin-6-amine
CID 102663266
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002
9-[(E)-4-chlorobut-2-enyl]purin-6-amine
CID 14408818
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
CID 57391753
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006239
9-(2-chloroethoxymethyl)purin-6-amine
CID 10013983
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263

Frequently Asked Questions

What is the IUPAC name of [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid (CID 169006248) is [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid is Nc1ncnc2c1ncn2Cc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid?
The InChIKey is IDZDNTCTWLKZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN5O3/c14-11-10-12(16-6-15-11)18(7-17-10)5-8-1-3-9(4-2-8)21-13(19)20/h1-4,6-7,19-20H,5H2,(H2,14,15,16).
What are the key properties of [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid?
[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid has a molecular weight of 285.07 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).