2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol

C9H15N5O2S — CID 162420553

IUPAC2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol
SMILESNC1=NC(OCCSCCO)c2[nH]cnc2N1
InChIInChI=1S/C9H15N5O2S/c10-9-13-7-6(11-5-12-7)8(14-9)16-2-4-17-3-1-15/h5,8,15H,1-4H2,(H,11,12)(H3,10,13,14)
InChIKeyILWYISDEUJAERE-UHFFFAOYSA-N
MW257.32 g/mol
LogP-0.11
Rot. Bonds6

About 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol

2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol (PubChem CID 162420553) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol
PubChem CID162420553
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol
SMILESNC1=NC(OCCSCCO)c2[nH]cnc2N1
InChIInChI=1S/C9H15N5O2S/c10-9-13-7-6(11-5-12-7)8(14-9)16-2-4-17-3-1-15/h5,8,15H,1-4H2,(H,11,12)(H3,10,13,14)
InChIKeyILWYISDEUJAERE-UHFFFAOYSA-N
XLogP-0.11
TPSA108.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-6,7-dihydro-3H-purin-2-amine
CID 14795176
6-ethoxy-6,7-dihydro-3H-purin-2-amine
CID 14795177
6-ethoxy-2-methyl-6,7-dihydro-3H-purine
CID 123240813
3-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]propan-1-ol
CID 101629058
2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethanol
CID 101634073
6-butoxy-6,7-dihydro-3H-purin-2-amine
CID 101684144
1-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]propan-2-ol
CID 102593645

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol?
The IUPAC name of 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol (CID 162420553) is 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol.
What is the SMILES notation for 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol?
The canonical SMILES for 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol is NC1=NC(OCCSCCO)c2[nH]cnc2N1.
What is the InChIKey of 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol?
The InChIKey is ILWYISDEUJAERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c10-9-13-7-6(11-5-12-7)8(14-9)16-2-4-17-3-1-15/h5,8,15H,1-4H2,(H,11,12)(H3,10,13,14).
What are the key properties of 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol?
2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol has a molecular weight of 257.32 g/mol, XLogP of -0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-6,7-dihydro-3H-purin-6-yl)oxy]ethylsulfanyl]ethanol is sourced from PubChem (CID 162420553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).