5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one

C17H24N6OS2 — CID 71463003

IUPAC5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C17H24N6OS2/c24-14(4-2-1-3-13-5-10-25-26-13)22-6-8-23(9-7-22)17-15-16(19-11-18-15)20-12-21-17/h11-13H,1-10H2,(H,18,19,20,21)
InChIKeyYYJDGQAVZGEFII-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.72
Rot. Bonds6

About 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one (PubChem CID 71463003) has the molecular formula C17H24N6OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one
PubChem CID71463003
Molecular FormulaC17H24N6OS2
Molecular Weight392.55 g/mol
Exact Mass392.15
IUPAC Name5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C17H24N6OS2/c24-14(4-2-1-3-13-5-10-25-26-13)22-6-8-23(9-7-22)17-15-16(19-11-18-15)20-12-21-17/h11-13H,1-10H2,(H,18,19,20,21)
InChIKeyYYJDGQAVZGEFII-UHFFFAOYSA-N
XLogP2.72
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one (CID 71463003) is 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one is O=C(CCCCC1CCSS1)N1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is YYJDGQAVZGEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6OS2/c24-14(4-2-1-3-13-5-10-25-26-13)22-6-8-23(9-7-22)17-15-16(19-11-18-15)20-12-21-17/h11-13H,1-10H2,(H,18,19,20,21).
What are the key properties of 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one?
5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 392.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 71463003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).