6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine

C11H14N4O2S — CID 59018914

IUPAC6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
SMILESC=C(CCCCSc1ncnc2nc[nH]c12)OO
InChIInChI=1S/C11H14N4O2S/c1-8(17-16)4-2-3-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7,16H,1-5H2,(H,12,13,14,15)
InChIKeySVQZYYXJWKBFJK-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.62
Rot. Bonds7

About 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine

6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine (PubChem CID 59018914) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine.

Molecular Properties

Compound Name6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
PubChem CID59018914
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
SMILESC=C(CCCCSc1ncnc2nc[nH]c12)OO
InChIInChI=1S/C11H14N4O2S/c1-8(17-16)4-2-3-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7,16H,1-5H2,(H,12,13,14,15)
InChIKeySVQZYYXJWKBFJK-UHFFFAOYSA-N
XLogP2.62
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
6-dodecylsulfanyl-7H-purine
CID 3778984
5-(7H-purin-6-ylsulfanyl)pentanoyl azide
CID 15581190
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 65257500
1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one
CID 62544731
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
CID 101132373

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine?
The IUPAC name of 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine (CID 59018914) is 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine.
What is the SMILES notation for 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine?
The canonical SMILES for 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine is C=C(CCCCSc1ncnc2nc[nH]c12)OO.
What is the InChIKey of 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine?
The InChIKey is SVQZYYXJWKBFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-8(17-16)4-2-3-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7,16H,1-5H2,(H,12,13,14,15).
What are the key properties of 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine?
6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine has a molecular weight of 266.33 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine is sourced from PubChem (CID 59018914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).