CID 59028689

C11H11N8OWY- — CID 59028689

IUPAC—
SMILES[W].[Y].[c-]1nc(N2CCC(Nc3ncnc4[nH]ncc34)C2)no1
InChIInChI=1S/C11H11N8O.W.Y/c1-2-19(11-14-6-20-18-11)4-7(1)16-9-8-3-15-17-10(8)13-5-12-9;;/h3,5,7H,1-2,4H2,(H2,12,13,15,16,17);;/q-1;;
InChIKeySMKNYUZMVUUUGM-UHFFFAOYSA-N
MW544.01 g/mol
LogP0.22
Rot. Bonds3

About CID 59028689

CID 59028689 (PubChem CID 59028689) has the molecular formula C11H11N8OWY- and a molecular weight of 544.01 g/mol.

Molecular Properties

Compound NameCID 59028689
PubChem CID59028689
Molecular FormulaC11H11N8OWY-
Molecular Weight544.01 g/mol
Exact Mass543.96
IUPAC Name—
SMILES[W].[Y].[c-]1nc(N2CCC(Nc3ncnc4[nH]ncc34)C2)no1
InChIInChI=1S/C11H11N8O.W.Y/c1-2-19(11-14-6-20-18-11)4-7(1)16-9-8-3-15-17-10(8)13-5-12-9;;/h3,5,7H,1-2,4H2,(H2,12,13,15,16,17);;/q-1;;
InChIKeySMKNYUZMVUUUGM-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 59028689?
The IUPAC name of CID 59028689 (CID 59028689) is not available.
What is the SMILES notation for CID 59028689?
The canonical SMILES for CID 59028689 is [W].[Y].[c-]1nc(N2CCC(Nc3ncnc4[nH]ncc34)C2)no1.
What is the InChIKey of CID 59028689?
The InChIKey is SMKNYUZMVUUUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N8O.W.Y/c1-2-19(11-14-6-20-18-11)4-7(1)16-9-8-3-15-17-10(8)13-5-12-9;;/h3,5,7H,1-2,4H2,(H2,12,13,15,16,17);;/q-1;;.
What are the key properties of CID 59028689?
CID 59028689 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 59028689 is sourced from PubChem (CID 59028689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).