2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one

C9H15N5OS — CID 136678192

IUPAC2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one
SMILESCCCCN1c2nc(N)[nH]c(=O)c2NC1S
InChIInChI=1S/C9H15N5OS/c1-2-3-4-14-6-5(11-9(14)16)7(15)13-8(10)12-6/h9,11,16H,2-4H2,1H3,(H3,10,12,13,15)
InChIKeyUFBFFOUECJGWAG-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.60
Rot. Bonds3

About 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one

2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one (PubChem CID 136678192) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one
PubChem CID136678192
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one
SMILESCCCCN1c2nc(N)[nH]c(=O)c2NC1S
InChIInChI=1S/C9H15N5OS/c1-2-3-4-14-6-5(11-9(14)16)7(15)13-8(10)12-6/h9,11,16H,2-4H2,1H3,(H3,10,12,13,15)
InChIKeyUFBFFOUECJGWAG-UHFFFAOYSA-N
XLogP0.60
TPSA87.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one 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 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one (CID 136678192) is 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one is CCCCN1c2nc(N)[nH]c(=O)c2NC1S.
What is the InChIKey of 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one?
The InChIKey is UFBFFOUECJGWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-2-3-4-14-6-5(11-9(14)16)7(15)13-8(10)12-6/h9,11,16H,2-4H2,1H3,(H3,10,12,13,15).
What are the key properties of 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one?
2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one has a molecular weight of 241.32 g/mol, XLogP of 0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 136678192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).