[4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol

C15H21N5OS — CID 19822747

IUPAC[4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
SMILESCCCCSc1nc(N)nc2c1ncn2C1C=CC(CO)C1
InChIInChI=1S/C15H21N5OS/c1-2-3-6-22-14-12-13(18-15(16)19-14)20(9-17-12)11-5-4-10(7-11)8-21/h4-5,9-11,21H,2-3,6-8H2,1H3,(H2,16,18,19)
InChIKeyDBWFETXZRLZFGZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.41
Rot. Bonds6

About [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol

[4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol (PubChem CID 19822747) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
PubChem CID19822747
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name[4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
SMILESCCCCSc1nc(N)nc2c1ncn2C1C=CC(CO)C1
InChIInChI=1S/C15H21N5OS/c1-2-3-6-22-14-12-13(18-15(16)19-14)20(9-17-12)11-5-4-10(7-11)8-21/h4-5,9-11,21H,2-3,6-8H2,1H3,(H2,16,18,19)
InChIKeyDBWFETXZRLZFGZ-UHFFFAOYSA-N
XLogP2.41
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol 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 [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol?
The IUPAC name of [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol (CID 19822747) is [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol is CCCCSc1nc(N)nc2c1ncn2C1C=CC(CO)C1.
What is the InChIKey of [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol?
The InChIKey is DBWFETXZRLZFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-2-3-6-22-14-12-13(18-15(16)19-14)20(9-17-12)11-5-4-10(7-11)8-21/h4-5,9-11,21H,2-3,6-8H2,1H3,(H2,16,18,19).
What are the key properties of [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol?
[4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol has a molecular weight of 319.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 19822747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).