2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol

C15H19N5O2S — CID 75311206

IUPAC2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2ncn(C3SCC(O)C3O)c2n1
InChIInChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)
InChIKeyVQABXXYIDMPKKB-UHFFFAOYSA-N
MW333.42 g/mol
LogP0.92
Rot. Bonds3

About 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol

2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol (PubChem CID 75311206) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol.

Molecular Properties

Compound Name2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol
PubChem CID75311206
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2ncn(C3SCC(O)C3O)c2n1
InChIInChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)
InChIKeyVQABXXYIDMPKKB-UHFFFAOYSA-N
XLogP0.92
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol 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-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol?
The IUPAC name of 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol (CID 75311206) is 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol.
What is the SMILES notation for 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol?
The canonical SMILES for 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol is CCCCC#Cc1nc(N)c2ncn(C3SCC(O)C3O)c2n1.
What is the InChIKey of 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol?
The InChIKey is VQABXXYIDMPKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19).
What are the key properties of 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol?
2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol has a molecular weight of 333.42 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-hex-1-ynylpurin-9-yl)thiolane-3,4-diol is sourced from PubChem (CID 75311206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).