8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

C17H16IN5OS — CID 10183346

IUPAC8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
InChIKeyMWCNYHTYHZRDKU-UHFFFAOYSA-N
MW465.32 g/mol
LogP3.59
Rot. Bonds6

About 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (PubChem CID 10183346) has the molecular formula C17H16IN5OS and a molecular weight of 465.32 g/mol. Its IUPAC name is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
PubChem CID10183346
Molecular FormulaC17H16IN5OS
Molecular Weight465.32 g/mol
Exact Mass465.01
IUPAC Name8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
InChIKeyMWCNYHTYHZRDKU-UHFFFAOYSA-N
XLogP3.59
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (CID 10183346) is 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21.
What is the InChIKey of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is MWCNYHTYHZRDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21).
What are the key properties of 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine has a molecular weight of 465.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-iodo-5-methoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 10183346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).