(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate

C13H16F3N5O4 — CID 67314392

IUPAC(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate
SMILESCCCC(C)Oc1nc(N)c2nc(OC)n(OC(=O)C(F)(F)F)c2n1
InChIInChI=1S/C13H16F3N5O4/c1-4-5-6(2)24-11-19-8(17)7-9(20-11)21(12(18-7)23-3)25-10(22)13(14,15)16/h6H,4-5H2,1-3H3,(H2,17,19,20)
InChIKeyWITGSTQXEZSUTQ-UHFFFAOYSA-N
MW363.30 g/mol
LogP1.50
Rot. Bonds6

About (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate

(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate (PubChem CID 67314392) has the molecular formula C13H16F3N5O4 and a molecular weight of 363.30 g/mol. Its IUPAC name is (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate
PubChem CID67314392
Molecular FormulaC13H16F3N5O4
Molecular Weight363.30 g/mol
Exact Mass363.12
IUPAC Name(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate
SMILESCCCC(C)Oc1nc(N)c2nc(OC)n(OC(=O)C(F)(F)F)c2n1
InChIInChI=1S/C13H16F3N5O4/c1-4-5-6(2)24-11-19-8(17)7-9(20-11)21(12(18-7)23-3)25-10(22)13(14,15)16/h6H,4-5H2,1-3H3,(H2,17,19,20)
InChIKeyWITGSTQXEZSUTQ-UHFFFAOYSA-N
XLogP1.50
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate (CID 67314392) is (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate is CCCC(C)Oc1nc(N)c2nc(OC)n(OC(=O)C(F)(F)F)c2n1.
What is the InChIKey of (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate?
The InChIKey is WITGSTQXEZSUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O4/c1-4-5-6(2)24-11-19-8(17)7-9(20-11)21(12(18-7)23-3)25-10(22)13(14,15)16/h6H,4-5H2,1-3H3,(H2,17,19,20).
What are the key properties of (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate?
(6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate has a molecular weight of 363.30 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-8-methoxy-2-pentan-2-yloxypurin-9-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 67314392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).