CID 59028719

C11H11N8OWY- — CID 59028719

IUPAC—
SMILES[W].[Y].[c-]1noc(N2CCC(Nc3ncnc4[nH]ncc34)C2)n1
InChIInChI=1S/C11H11N8O.W.Y/c1-2-19(11-14-6-16-20-11)4-7(1)17-9-8-3-15-18-10(8)13-5-12-9;;/h3,5,7H,1-2,4H2,(H2,12,13,15,17,18);;/q-1;;
InChIKeyKPLDTQZHIMGGTP-UHFFFAOYSA-N
MW544.01 g/mol
LogP0.22
Rot. Bonds3

About CID 59028719

CID 59028719 (PubChem CID 59028719) has the molecular formula C11H11N8OWY- and a molecular weight of 544.01 g/mol.

Molecular Properties

Compound NameCID 59028719
PubChem CID59028719
Molecular FormulaC11H11N8OWY-
Molecular Weight544.01 g/mol
Exact Mass543.96
IUPAC Name—
SMILES[W].[Y].[c-]1noc(N2CCC(Nc3ncnc4[nH]ncc34)C2)n1
InChIInChI=1S/C11H11N8O.W.Y/c1-2-19(11-14-6-16-20-11)4-7(1)17-9-8-3-15-18-10(8)13-5-12-9;;/h3,5,7H,1-2,4H2,(H2,12,13,15,17,18);;/q-1;;
InChIKeyKPLDTQZHIMGGTP-UHFFFAOYSA-N
XLogP0.22
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 59028719 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 59028719?
The IUPAC name of CID 59028719 (CID 59028719) is not available.
What is the SMILES notation for CID 59028719?
The canonical SMILES for CID 59028719 is [W].[Y].[c-]1noc(N2CCC(Nc3ncnc4[nH]ncc34)C2)n1.
What is the InChIKey of CID 59028719?
The InChIKey is KPLDTQZHIMGGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N8O.W.Y/c1-2-19(11-14-6-16-20-11)4-7(1)17-9-8-3-15-18-10(8)13-5-12-9;;/h3,5,7H,1-2,4H2,(H2,12,13,15,17,18);;/q-1;;.
What are the key properties of CID 59028719?
CID 59028719 has a molecular weight of 544.01 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59028719 is sourced from PubChem (CID 59028719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).