6-dodecylsulfanyl-7H-purine

C17H28N4S — CID 3778984

IUPAC6-dodecylsulfanyl-7H-purine
SMILESCCCCCCCCCCCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C17H28N4S/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-15-16(19-13-18-15)20-14-21-17/h13-14H,2-12H2,1H3,(H,18,19,20,21)
InChIKeyAFJZYUIPQLCQRM-UHFFFAOYSA-N
MW320.51 g/mol
LogP5.37
Rot. Bonds12

About 6-dodecylsulfanyl-7H-purine

6-dodecylsulfanyl-7H-purine (PubChem CID 3778984) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is 6-dodecylsulfanyl-7H-purine.

Molecular Properties

Compound Name6-dodecylsulfanyl-7H-purine
PubChem CID3778984
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC Name6-dodecylsulfanyl-7H-purine
SMILESCCCCCCCCCCCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C17H28N4S/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-15-16(19-13-18-15)20-14-21-17/h13-14H,2-12H2,1H3,(H,18,19,20,21)
InChIKeyAFJZYUIPQLCQRM-UHFFFAOYSA-N
XLogP5.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dodecylsulfanyl-7H-purine?
The IUPAC name of 6-dodecylsulfanyl-7H-purine (CID 3778984) is 6-dodecylsulfanyl-7H-purine.
What is the SMILES notation for 6-dodecylsulfanyl-7H-purine?
The canonical SMILES for 6-dodecylsulfanyl-7H-purine is CCCCCCCCCCCCSc1ncnc2nc[nH]c12.
What is the InChIKey of 6-dodecylsulfanyl-7H-purine?
The InChIKey is AFJZYUIPQLCQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-15-16(19-13-18-15)20-14-21-17/h13-14H,2-12H2,1H3,(H,18,19,20,21).
What are the key properties of 6-dodecylsulfanyl-7H-purine?
6-dodecylsulfanyl-7H-purine has a molecular weight of 320.51 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecylsulfanyl-7H-purine is sourced from PubChem (CID 3778984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).