N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide

C10H11N5O3 — CID 153282985

IUPACN-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide
SMILESC=CCn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C10H11N5O3/c1-3-4-15-6-7(13-10(15)18)12-9(11-5(2)16)14-8(6)17/h3H,1,4H2,2H3,(H3,11,12,13,14,16,17,18)
InChIKeyBCIJZWCSFAUTLI-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.44
Rot. Bonds3

About N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide

N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide (PubChem CID 153282985) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide.

Molecular Properties

Compound NameN-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide
PubChem CID153282985
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC NameN-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide
SMILESC=CCn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C10H11N5O3/c1-3-4-15-6-7(13-10(15)18)12-9(11-5(2)16)14-8(6)17/h3H,1,4H2,2H3,(H3,11,12,13,14,16,17,18)
InChIKeyBCIJZWCSFAUTLI-UHFFFAOYSA-N
XLogP-0.44
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide 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 N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide?
The IUPAC name of N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide (CID 153282985) is N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide.
What is the SMILES notation for N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide?
The canonical SMILES for N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide is C=CCn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21.
What is the InChIKey of N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide?
The InChIKey is BCIJZWCSFAUTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c1-3-4-15-6-7(13-10(15)18)12-9(11-5(2)16)14-8(6)17/h3H,1,4H2,2H3,(H3,11,12,13,14,16,17,18).
What are the key properties of N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide?
N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide has a molecular weight of 249.23 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,8-dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide is sourced from PubChem (CID 153282985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).