2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol

C15H19N6O+ — CID 58635546

IUPAC2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol
SMILESC[n+]1c[nH]c2c(NCc3ccccc3)nc(NCCO)nc21
InChIInChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/p+1
InChIKeyGTVPOLSIJWJJNY-UHFFFAOYSA-O
MW299.36 g/mol
LogP0.80
Rot. Bonds6

About 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol

2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol (PubChem CID 58635546) has the molecular formula C15H19N6O+ and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol
PubChem CID58635546
Molecular FormulaC15H19N6O+
Molecular Weight299.36 g/mol
Exact Mass299.16
IUPAC Name2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol
SMILESC[n+]1c[nH]c2c(NCc3ccccc3)nc(NCCO)nc21
InChIInChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/p+1
InChIKeyGTVPOLSIJWJJNY-UHFFFAOYSA-O
XLogP0.80
TPSA89.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol (CID 58635546) is 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol is C[n+]1c[nH]c2c(NCc3ccccc3)nc(NCCO)nc21.
What is the InChIKey of 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol?
The InChIKey is GTVPOLSIJWJJNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/p+1.
What are the key properties of 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol?
2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol has a molecular weight of 299.36 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-9-methyl-7H-purin-9-ium-2-yl]amino]ethanol is sourced from PubChem (CID 58635546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).