5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile

C11H14N6O3 — CID 142690168

IUPAC5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile
SMILESN#CN1C(=O)NC(=O)C2(O)N=CN(C3CCNCC3)C12
InChIInChI=1S/C11H14N6O3/c12-5-16-9-11(20,8(18)15-10(16)19)14-6-17(9)7-1-3-13-4-2-7/h6-7,9,13,20H,1-4H2,(H,15,18,19)
InChIKeyNGQFFNOASSIDBJ-UHFFFAOYSA-N
MW278.27 g/mol
LogP-1.87
Rot. Bonds1

About 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile

5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile (PubChem CID 142690168) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile
PubChem CID142690168
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile
SMILESN#CN1C(=O)NC(=O)C2(O)N=CN(C3CCNCC3)C12
InChIInChI=1S/C11H14N6O3/c12-5-16-9-11(20,8(18)15-10(16)19)14-6-17(9)7-1-3-13-4-2-7/h6-7,9,13,20H,1-4H2,(H,15,18,19)
InChIKeyNGQFFNOASSIDBJ-UHFFFAOYSA-N
XLogP-1.87
TPSA121.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile with MolForge

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Related Compounds

9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689812
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
CID 142690144
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboximidamide
CID 142690152
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690157
N-ethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690184
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 53237793
7-(2-Hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78203621

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile?
The IUPAC name of 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile (CID 142690168) is 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile.
What is the SMILES notation for 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile?
The canonical SMILES for 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile is N#CN1C(=O)NC(=O)C2(O)N=CN(C3CCNCC3)C12.
What is the InChIKey of 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile?
The InChIKey is NGQFFNOASSIDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c12-5-16-9-11(20,8(18)15-10(16)19)14-6-17(9)7-1-3-13-4-2-7/h6-7,9,13,20H,1-4H2,(H,15,18,19).
What are the key properties of 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile?
5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile has a molecular weight of 278.27 g/mol, XLogP of -1.87, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile is sourced from PubChem (CID 142690168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).