(6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate

C12H14F3N5O4 — CID 140536089

IUPAC(6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate
SMILESCCCCOc1nc(N)c2c(n1)nc(OC)n2OC(=O)C(F)(F)F
InChIInChI=1S/C12H14F3N5O4/c1-3-4-5-23-10-17-7(16)6-8(18-10)19-11(22-2)20(6)24-9(21)12(13,14)15/h3-5H2,1-2H3,(H2,16,17,18)
InChIKeyOUWFMENXYAKPDR-UHFFFAOYSA-N
MW349.27 g/mol
LogP1.11
Rot. Bonds6

About (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate

(6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate (PubChem CID 140536089) has the molecular formula C12H14F3N5O4 and a molecular weight of 349.27 g/mol. Its IUPAC name is (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate
PubChem CID140536089
Molecular FormulaC12H14F3N5O4
Molecular Weight349.27 g/mol
Exact Mass349.10
IUPAC Name(6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate
SMILESCCCCOc1nc(N)c2c(n1)nc(OC)n2OC(=O)C(F)(F)F
InChIInChI=1S/C12H14F3N5O4/c1-3-4-5-23-10-17-7(16)6-8(18-10)19-11(22-2)20(6)24-9(21)12(13,14)15/h3-5H2,1-2H3,(H2,16,17,18)
InChIKeyOUWFMENXYAKPDR-UHFFFAOYSA-N
XLogP1.11
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate (CID 140536089) is (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate is CCCCOc1nc(N)c2c(n1)nc(OC)n2OC(=O)C(F)(F)F.
What is the InChIKey of (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate?
The InChIKey is OUWFMENXYAKPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O4/c1-3-4-5-23-10-17-7(16)6-8(18-10)19-11(22-2)20(6)24-9(21)12(13,14)15/h3-5H2,1-2H3,(H2,16,17,18).
What are the key properties of (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate?
(6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate has a molecular weight of 349.27 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-butoxy-8-methoxypurin-7-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 140536089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).