2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol

C9H13N5O2S — CID 14035870

IUPAC2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol
SMILESCSc1nc(N)c2ncn(COCCO)c2n1
InChIInChI=1S/C9H13N5O2S/c1-17-9-12-7(10)6-8(13-9)14(4-11-6)5-16-3-2-15/h4,15H,2-3,5H2,1H3,(H2,10,12,13)
InChIKeyDKMSOYHUWZVFIF-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.10
Rot. Bonds5

About 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol

2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol (PubChem CID 14035870) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol.

Molecular Properties

Compound Name2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol
PubChem CID14035870
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol
SMILESCSc1nc(N)c2ncn(COCCO)c2n1
InChIInChI=1S/C9H13N5O2S/c1-17-9-12-7(10)6-8(13-9)14(4-11-6)5-16-3-2-15/h4,15H,2-3,5H2,1H3,(H2,10,12,13)
InChIKeyDKMSOYHUWZVFIF-UHFFFAOYSA-N
XLogP0.10
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol?
The IUPAC name of 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol (CID 14035870) is 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol.
What is the SMILES notation for 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol?
The canonical SMILES for 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol is CSc1nc(N)c2ncn(COCCO)c2n1.
What is the InChIKey of 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol?
The InChIKey is DKMSOYHUWZVFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-17-9-12-7(10)6-8(13-9)14(4-11-6)5-16-3-2-15/h4,15H,2-3,5H2,1H3,(H2,10,12,13).
What are the key properties of 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol?
2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol has a molecular weight of 255.30 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol is sourced from PubChem (CID 14035870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).