6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate

C18H24F3N5O5 — CID 87980060

IUPAC6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCn1c(=O)c2ncn(CN(C)C(=O)C(F)(F)F)c2n(C)c1=O
InChIInChI=1S/C18H24F3N5O5/c1-11(31-12(2)27)7-5-6-8-26-15(28)13-14(24(4)17(26)30)25(9-22-13)10-23(3)16(29)18(19,20)21/h9,11H,5-8,10H2,1-4H3
InChIKeyPTOYXLBHBNOCSZ-UHFFFAOYSA-N
MW447.41 g/mol
LogP1.00
Rot. Bonds8

About 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate

6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate (PubChem CID 87980060) has the molecular formula C18H24F3N5O5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate.

Molecular Properties

Compound Name6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate
PubChem CID87980060
Molecular FormulaC18H24F3N5O5
Molecular Weight447.41 g/mol
Exact Mass447.17
IUPAC Name6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCn1c(=O)c2ncn(CN(C)C(=O)C(F)(F)F)c2n(C)c1=O
InChIInChI=1S/C18H24F3N5O5/c1-11(31-12(2)27)7-5-6-8-26-15(28)13-14(24(4)17(26)30)25(9-22-13)10-23(3)16(29)18(19,20)21/h9,11H,5-8,10H2,1-4H3
InChIKeyPTOYXLBHBNOCSZ-UHFFFAOYSA-N
XLogP1.00
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 51.00
H-Bond Donors ≤ 50
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-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate?
The IUPAC name of 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate (CID 87980060) is 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate.
What is the SMILES notation for 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate?
The canonical SMILES for 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate is CC(=O)OC(C)CCCCn1c(=O)c2ncn(CN(C)C(=O)C(F)(F)F)c2n(C)c1=O.
What is the InChIKey of 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate?
The InChIKey is PTOYXLBHBNOCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O5/c1-11(31-12(2)27)7-5-6-8-26-15(28)13-14(24(4)17(26)30)25(9-22-13)10-23(3)16(29)18(19,20)21/h9,11H,5-8,10H2,1-4H3.
What are the key properties of 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate?
6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate has a molecular weight of 447.41 g/mol, XLogP of 1.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-9-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,6-dioxopurin-1-yl]hexan-2-yl acetate is sourced from PubChem (CID 87980060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).