N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide

C9H11N5O3 — CID 37029884

IUPACN-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide
SMILESCC(=O)NC1=N[C@@H]2[C@H](N=CN2C(C)=O)C(=O)N1
InChIInChI=1S/C9H11N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3,6-7H,1-2H3,(H2,11,12,13,15,17)/t6-,7-/m0/s1
InChIKeyOYSJMAILDVSKQJ-BQBZGAKWSA-N
MW237.22 g/mol
LogP-1.81
Rot. Bonds

About N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide

N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide (PubChem CID 37029884) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide
PubChem CID37029884
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC NameN-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide
SMILESCC(=O)NC1=N[C@@H]2[C@H](N=CN2C(C)=O)C(=O)N1
InChIInChI=1S/C9H11N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3,6-7H,1-2H3,(H2,11,12,13,15,17)/t6-,7-/m0/s1
InChIKeyOYSJMAILDVSKQJ-BQBZGAKWSA-N
XLogP-1.81
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-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-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide?
The IUPAC name of N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide (CID 37029884) is N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide is CC(=O)NC1=N[C@@H]2[C@H](N=CN2C(C)=O)C(=O)N1.
What is the InChIKey of N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide?
The InChIKey is OYSJMAILDVSKQJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3,6-7H,1-2H3,(H2,11,12,13,15,17)/t6-,7-/m0/s1.
What are the key properties of N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide?
N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide has a molecular weight of 237.22 g/mol, XLogP of -1.81, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-9-acetyl-6-oxo-4,5-dihydro-1H-purin-2-yl]acetamide is sourced from PubChem (CID 37029884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).