(2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate

C13H10N4O2S — CID 159995147

IUPAC(2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate
SMILESO=C([O-])[C@@H](Sc1[nH+]cnc2nc[nH]c12)c1ccccc1
InChIInChI=1S/C13H10N4O2S/c18-13(19)10(8-4-2-1-3-5-8)20-12-9-11(15-6-14-9)16-7-17-12/h1-7,10H,(H,18,19)(H,14,15,16,17)/t10-/m0/s1
InChIKeyOHLIVDQIGLUMSV-JTQLQIEISA-N
MW286.32 g/mol
LogP0.36
Rot. Bonds4

About (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate

(2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate (PubChem CID 159995147) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name(2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate
PubChem CID159995147
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name(2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate
SMILESO=C([O-])[C@@H](Sc1[nH+]cnc2nc[nH]c12)c1ccccc1
InChIInChI=1S/C13H10N4O2S/c18-13(19)10(8-4-2-1-3-5-8)20-12-9-11(15-6-14-9)16-7-17-12/h1-7,10H,(H,18,19)(H,14,15,16,17)/t10-/m0/s1
InChIKeyOHLIVDQIGLUMSV-JTQLQIEISA-N
XLogP0.36
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate?
The IUPAC name of (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate (CID 159995147) is (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate.
What is the SMILES notation for (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate?
The canonical SMILES for (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate is O=C([O-])[C@@H](Sc1[nH+]cnc2nc[nH]c12)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate?
The InChIKey is OHLIVDQIGLUMSV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-13(19)10(8-4-2-1-3-5-8)20-12-9-11(15-6-14-9)16-7-17-12/h1-7,10H,(H,18,19)(H,14,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate?
(2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate has a molecular weight of 286.32 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-(7H-purin-1-ium-6-ylsulfanyl)acetate is sourced from PubChem (CID 159995147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).