2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine

C14H14IN5OS — CID 141197465

IUPAC2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine
SMILESCOc1ccc(I)c(Sc2nc3cncnc3n2CCN)c1
InChIInChI=1S/C14H14IN5OS/c1-21-9-2-3-10(15)12(6-9)22-14-19-11-7-17-8-18-13(11)20(14)5-4-16/h2-3,6-8H,4-5,16H2,1H3
InChIKeyWUHPTWBVMIJJAP-UHFFFAOYSA-N
MW427.27 g/mol
LogP2.55
Rot. Bonds5

About 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine

2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine (PubChem CID 141197465) has the molecular formula C14H14IN5OS and a molecular weight of 427.27 g/mol. Its IUPAC name is 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine.

Molecular Properties

Compound Name2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine
PubChem CID141197465
Molecular FormulaC14H14IN5OS
Molecular Weight427.27 g/mol
Exact Mass427.00
IUPAC Name2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine
SMILESCOc1ccc(I)c(Sc2nc3cncnc3n2CCN)c1
InChIInChI=1S/C14H14IN5OS/c1-21-9-2-3-10(15)12(6-9)22-14-19-11-7-17-8-18-13(11)20(14)5-4-16/h2-3,6-8H,4-5,16H2,1H3
InChIKeyWUHPTWBVMIJJAP-UHFFFAOYSA-N
XLogP2.55
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine?
The IUPAC name of 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine (CID 141197465) is 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine.
What is the SMILES notation for 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine?
The canonical SMILES for 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine is COc1ccc(I)c(Sc2nc3cncnc3n2CCN)c1.
What is the InChIKey of 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine?
The InChIKey is WUHPTWBVMIJJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN5OS/c1-21-9-2-3-10(15)12(6-9)22-14-19-11-7-17-8-18-13(11)20(14)5-4-16/h2-3,6-8H,4-5,16H2,1H3.
What are the key properties of 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine?
2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine has a molecular weight of 427.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine is sourced from PubChem (CID 141197465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).