9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine

C18H15BrIN5S — CID 67115484

IUPAC9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine
SMILESNc1ncnc2c1nc(Sc1cc3ccccc3cc1I)n2CCCBr
InChIInChI=1S/C18H15BrIN5S/c19-6-3-7-25-17-15(16(21)22-10-23-17)24-18(25)26-14-9-12-5-2-1-4-11(12)8-13(14)20/h1-2,4-5,8-10H,3,6-7H2,(H2,21,22,23)
InChIKeyQAVZGIJLJYXDOQ-UHFFFAOYSA-N
MW540.23 g/mol
LogP5.10
Rot. Bonds5

About 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine

9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine (PubChem CID 67115484) has the molecular formula C18H15BrIN5S and a molecular weight of 540.23 g/mol. Its IUPAC name is 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine
PubChem CID67115484
Molecular FormulaC18H15BrIN5S
Molecular Weight540.23 g/mol
Exact Mass538.93
IUPAC Name9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine
SMILESNc1ncnc2c1nc(Sc1cc3ccccc3cc1I)n2CCCBr
InChIInChI=1S/C18H15BrIN5S/c19-6-3-7-25-17-15(16(21)22-10-23-17)24-18(25)26-14-9-12-5-2-1-4-11(12)8-13(14)20/h1-2,4-5,8-10H,3,6-7H2,(H2,21,22,23)
InChIKeyQAVZGIJLJYXDOQ-UHFFFAOYSA-N
XLogP5.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.23
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine?
The IUPAC name of 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine (CID 67115484) is 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine?
The canonical SMILES for 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine is Nc1ncnc2c1nc(Sc1cc3ccccc3cc1I)n2CCCBr.
What is the InChIKey of 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine?
The InChIKey is QAVZGIJLJYXDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrIN5S/c19-6-3-7-25-17-15(16(21)22-10-23-17)24-18(25)26-14-9-12-5-2-1-4-11(12)8-13(14)20/h1-2,4-5,8-10H,3,6-7H2,(H2,21,22,23).
What are the key properties of 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine?
9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine has a molecular weight of 540.23 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine is sourced from PubChem (CID 67115484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).