1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate

C12H11N5O2 — CID 787600

IUPAC1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate
SMILESCn1c2nc(-[n+]3ccccc3)nc-2c([O-])n(C)c1=O
InChIInChI=1S/C12H11N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H,1-2H3
InChIKeyAPSKWJBCTCBPQA-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.03
Rot. Bonds1

About 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate

1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate (PubChem CID 787600) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate.

Molecular Properties

Compound Name1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate
PubChem CID787600
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate
SMILESCn1c2nc(-[n+]3ccccc3)nc-2c([O-])n(C)c1=O
InChIInChI=1S/C12H11N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H,1-2H3
InChIKeyAPSKWJBCTCBPQA-UHFFFAOYSA-N
XLogP-1.03
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate?
The IUPAC name of 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate (CID 787600) is 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate.
What is the SMILES notation for 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate?
The canonical SMILES for 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate is Cn1c2nc(-[n+]3ccccc3)nc-2c([O-])n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate?
The InChIKey is APSKWJBCTCBPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H,1-2H3.
What are the key properties of 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate?
1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate has a molecular weight of 257.25 g/mol, XLogP of -1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate is sourced from PubChem (CID 787600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).