4-(6-oxo-1H-purin-9-yl)butylboronic acid

C9H13BN4O3 — CID 135499551

IUPAC4-(6-oxo-1H-purin-9-yl)butylboronic acid
SMILESO=c1[nH]cnc2c1ncn2CCCCB(O)O
InChIInChI=1S/C9H13BN4O3/c15-9-7-8(11-5-12-9)14(6-13-7)4-2-1-3-10(16)17/h5-6,16-17H,1-4H2,(H,11,12,15)
InChIKeyDDEFNJCMSJYKPN-UHFFFAOYSA-N
MW236.04 g/mol
LogP-0.63
Rot. Bonds5

About 4-(6-oxo-1H-purin-9-yl)butylboronic acid

4-(6-oxo-1H-purin-9-yl)butylboronic acid (PubChem CID 135499551) has the molecular formula C9H13BN4O3 and a molecular weight of 236.04 g/mol. Its IUPAC name is 4-(6-oxo-1H-purin-9-yl)butylboronic acid.

Molecular Properties

Compound Name4-(6-oxo-1H-purin-9-yl)butylboronic acid
PubChem CID135499551
Molecular FormulaC9H13BN4O3
Molecular Weight236.04 g/mol
Exact Mass236.11
IUPAC Name4-(6-oxo-1H-purin-9-yl)butylboronic acid
SMILESO=c1[nH]cnc2c1ncn2CCCCB(O)O
InChIInChI=1S/C9H13BN4O3/c15-9-7-8(11-5-12-9)14(6-13-7)4-2-1-3-10(16)17/h5-6,16-17H,1-4H2,(H,11,12,15)
InChIKeyDDEFNJCMSJYKPN-UHFFFAOYSA-N
XLogP-0.63
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.04
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-1H-purin-9-yl)butylboronic acid?
The IUPAC name of 4-(6-oxo-1H-purin-9-yl)butylboronic acid (CID 135499551) is 4-(6-oxo-1H-purin-9-yl)butylboronic acid.
What is the SMILES notation for 4-(6-oxo-1H-purin-9-yl)butylboronic acid?
The canonical SMILES for 4-(6-oxo-1H-purin-9-yl)butylboronic acid is O=c1[nH]cnc2c1ncn2CCCCB(O)O.
What is the InChIKey of 4-(6-oxo-1H-purin-9-yl)butylboronic acid?
The InChIKey is DDEFNJCMSJYKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN4O3/c15-9-7-8(11-5-12-9)14(6-13-7)4-2-1-3-10(16)17/h5-6,16-17H,1-4H2,(H,11,12,15).
What are the key properties of 4-(6-oxo-1H-purin-9-yl)butylboronic acid?
4-(6-oxo-1H-purin-9-yl)butylboronic acid has a molecular weight of 236.04 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-1H-purin-9-yl)butylboronic acid is sourced from PubChem (CID 135499551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).