4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde

C13H11N5O2 — CID 10107108

IUPAC4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
SMILESNc1nc(OCc2ccc(C=O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C13H11N5O2/c14-13-17-11-10(15-7-16-11)12(18-13)20-6-9-3-1-8(5-19)2-4-9/h1-5,7H,6H2,(H3,14,15,16,17,18)
InChIKeyGQUWKGQZTWHIIQ-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.33
Rot. Bonds4

About 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde

4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde (PubChem CID 10107108) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde.

Molecular Properties

Compound Name4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
PubChem CID10107108
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
SMILESNc1nc(OCc2ccc(C=O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C13H11N5O2/c14-13-17-11-10(15-7-16-11)12(18-13)20-6-9-3-1-8(5-19)2-4-9/h1-5,7H,6H2,(H3,14,15,16,17,18)
InChIKeyGQUWKGQZTWHIIQ-UHFFFAOYSA-N
XLogP1.33
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde?
The IUPAC name of 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde (CID 10107108) is 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde.
What is the SMILES notation for 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde?
The canonical SMILES for 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde is Nc1nc(OCc2ccc(C=O)cc2)c2[nH]cnc2n1.
What is the InChIKey of 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde?
The InChIKey is GQUWKGQZTWHIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-13-17-11-10(15-7-16-11)12(18-13)20-6-9-3-1-8(5-19)2-4-9/h1-5,7H,6H2,(H3,14,15,16,17,18).
What are the key properties of 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde?
4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde has a molecular weight of 269.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde is sourced from PubChem (CID 10107108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).