2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid

C17H12N4O2S — CID 154631442

IUPAC2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ncc2ncn(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C17H12N4O2S/c22-15(23)9-24-17-18-8-13-16(20-17)21(10-19-13)14-7-3-5-11-4-1-2-6-12(11)14/h1-8,10H,9H2,(H,22,23)
InChIKeyCCEHEVJSTYIHHR-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.15
Rot. Bonds4

About 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid

2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid (PubChem CID 154631442) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid
PubChem CID154631442
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1ncc2ncn(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C17H12N4O2S/c22-15(23)9-24-17-18-8-13-16(20-17)21(10-19-13)14-7-3-5-11-4-1-2-6-12(11)14/h1-8,10H,9H2,(H,22,23)
InChIKeyCCEHEVJSTYIHHR-UHFFFAOYSA-N
XLogP3.15
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid (CID 154631442) is 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid is O=C(O)CSc1ncc2ncn(-c3cccc4ccccc34)c2n1.
What is the InChIKey of 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid?
The InChIKey is CCEHEVJSTYIHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c22-15(23)9-24-17-18-8-13-16(20-17)21(10-19-13)14-7-3-5-11-4-1-2-6-12(11)14/h1-8,10H,9H2,(H,22,23).
What are the key properties of 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid?
2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid has a molecular weight of 336.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-naphthalen-1-ylpurin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 154631442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).