1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol

C17H19F2N5OS — CID 68853711

IUPAC1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol
SMILESCCCCSc1nc(N)c2ncn(C(O)Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C17H19F2N5OS/c1-2-3-7-26-17-22-15(20)14-16(23-17)24(9-21-14)13(25)8-10-11(18)5-4-6-12(10)19/h4-6,9,13,25H,2-3,7-8H2,1H3,(H2,20,22,23)
InChIKeyNCWPKPPQINYHIA-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.31
Rot. Bonds7

About 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol

1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol (PubChem CID 68853711) has the molecular formula C17H19F2N5OS and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol.

Molecular Properties

Compound Name1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol
PubChem CID68853711
Molecular FormulaC17H19F2N5OS
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol
SMILESCCCCSc1nc(N)c2ncn(C(O)Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C17H19F2N5OS/c1-2-3-7-26-17-22-15(20)14-16(23-17)24(9-21-14)13(25)8-10-11(18)5-4-6-12(10)19/h4-6,9,13,25H,2-3,7-8H2,1H3,(H2,20,22,23)
InChIKeyNCWPKPPQINYHIA-UHFFFAOYSA-N
XLogP3.31
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol?
The IUPAC name of 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol (CID 68853711) is 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol.
What is the SMILES notation for 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol?
The canonical SMILES for 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol is CCCCSc1nc(N)c2ncn(C(O)Cc3c(F)cccc3F)c2n1.
What is the InChIKey of 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol?
The InChIKey is NCWPKPPQINYHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5OS/c1-2-3-7-26-17-22-15(20)14-16(23-17)24(9-21-14)13(25)8-10-11(18)5-4-6-12(10)19/h4-6,9,13,25H,2-3,7-8H2,1H3,(H2,20,22,23).
What are the key properties of 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol?
1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol has a molecular weight of 379.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-butylsulfanylpurin-9-yl)-2-(2,6-difluorophenyl)ethanol is sourced from PubChem (CID 68853711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).