1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine

C6H9N6O+ — CID 123680816

IUPAC1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine
SMILESCNn1cnc2c(N)[n+](O)cnc21
InChIInChI=1S/C6H8N6O/c1-8-11-2-9-4-5(7)12(13)3-10-6(4)11/h2-3,7-8,13H,1H3/p+1
InChIKeyMLZCALDDCPMLOY-UHFFFAOYSA-O
MW181.18 g/mol
LogP-1.29
Rot. Bonds1

About 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine

1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine (PubChem CID 123680816) has the molecular formula C6H9N6O+ and a molecular weight of 181.18 g/mol. Its IUPAC name is 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine.

Molecular Properties

Compound Name1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine
PubChem CID123680816
Molecular FormulaC6H9N6O+
Molecular Weight181.18 g/mol
Exact Mass181.08
IUPAC Name1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine
SMILESCNn1cnc2c(N)[n+](O)cnc21
InChIInChI=1S/C6H8N6O/c1-8-11-2-9-4-5(7)12(13)3-10-6(4)11/h2-3,7-8,13H,1H3/p+1
InChIKeyMLZCALDDCPMLOY-UHFFFAOYSA-O
XLogP-1.29
TPSA92.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine?
The IUPAC name of 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine (CID 123680816) is 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine.
What is the SMILES notation for 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine?
The canonical SMILES for 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine is CNn1cnc2c(N)[n+](O)cnc21.
What is the InChIKey of 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine?
The InChIKey is MLZCALDDCPMLOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N6O/c1-8-11-2-9-4-5(7)12(13)3-10-6(4)11/h2-3,7-8,13H,1H3/p+1.
What are the key properties of 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine?
1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine has a molecular weight of 181.18 g/mol, XLogP of -1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-9-N-methylpurin-1-ium-6,9-diamine is sourced from PubChem (CID 123680816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).