9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine

C24H20N4OS — CID 134840059

IUPAC9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine
SMILESC(#Cc1nc2c(Sc3ccccc3)ncnc2n1C1CCCCO1)c1ccccc1
InChIInChI=1S/C24H20N4OS/c1-3-9-18(10-4-1)14-15-20-27-22-23(28(20)21-13-7-8-16-29-21)25-17-26-24(22)30-19-11-5-2-6-12-19/h1-6,9-12,17,21H,7-8,13,16H2
InChIKeyURQVHNIQAAEWBA-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.08
Rot. Bonds3

About 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine

9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine (PubChem CID 134840059) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine.

Molecular Properties

Compound Name9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine
PubChem CID134840059
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine
SMILESC(#Cc1nc2c(Sc3ccccc3)ncnc2n1C1CCCCO1)c1ccccc1
InChIInChI=1S/C24H20N4OS/c1-3-9-18(10-4-1)14-15-20-27-22-23(28(20)21-13-7-8-16-29-21)25-17-26-24(22)30-19-11-5-2-6-12-19/h1-6,9-12,17,21H,7-8,13,16H2
InChIKeyURQVHNIQAAEWBA-UHFFFAOYSA-N
XLogP5.08
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine
CID 169004666
6-benzyl-8-methyl-9-(oxan-2-yl)purine
CID 170077319
8-(methoxymethyl)-9-(oxan-2-yl)-6-phenylmethoxypurine
CID 153402974
6-chloro-8-methyl-9-[(2R)-oxan-2-yl]purine
CID 129389721
6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine
CID 169004312
6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
CID 153403283
6-chloro-9-(oxan-2-yl)purine-8-carbaldehyde
CID 146349551
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine
CID 101335393
ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine
CID 91235697
(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584457
6-[2-(furan-2-yl)ethyl]-9-(oxan-2-yl)purine
CID 118310061

Frequently Asked Questions

What is the IUPAC name of 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine?
The IUPAC name of 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine (CID 134840059) is 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine.
What is the SMILES notation for 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine?
The canonical SMILES for 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine is C(#Cc1nc2c(Sc3ccccc3)ncnc2n1C1CCCCO1)c1ccccc1.
What is the InChIKey of 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine?
The InChIKey is URQVHNIQAAEWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-3-9-18(10-4-1)14-15-20-27-22-23(28(20)21-13-7-8-16-29-21)25-17-26-24(22)30-19-11-5-2-6-12-19/h1-6,9-12,17,21H,7-8,13,16H2.
What are the key properties of 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine?
9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine has a molecular weight of 412.52 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine is sourced from PubChem (CID 134840059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).