2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate

C19H20F3N5O4 — CID 67263354

IUPAC2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(=O)OCC(F)(F)F)c3)c2n1
InChIInChI=1S/C19H20F3N5O4/c1-2-3-7-30-17-25-14(23)13-15(26-17)27(18(29)24-13)9-11-5-4-6-12(8-11)16(28)31-10-19(20,21)22/h4-6,8H,2-3,7,9-10H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyUIQWUAILVHTDQW-UHFFFAOYSA-N
MW439.39 g/mol
LogP2.65
Rot. Bonds8

About 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate

2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate (PubChem CID 67263354) has the molecular formula C19H20F3N5O4 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
PubChem CID67263354
Molecular FormulaC19H20F3N5O4
Molecular Weight439.39 g/mol
Exact Mass439.15
IUPAC Name2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(=O)OCC(F)(F)F)c3)c2n1
InChIInChI=1S/C19H20F3N5O4/c1-2-3-7-30-17-25-14(23)13-15(26-17)27(18(29)24-13)9-11-5-4-6-12(8-11)16(28)31-10-19(20,21)22/h4-6,8H,2-3,7,9-10H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyUIQWUAILVHTDQW-UHFFFAOYSA-N
XLogP2.65
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate with MolForge

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Related Compounds

2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate (CID 67263354) is 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(=O)OCC(F)(F)F)c3)c2n1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate?
The InChIKey is UIQWUAILVHTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O4/c1-2-3-7-30-17-25-14(23)13-15(26-17)27(18(29)24-13)9-11-5-4-6-12(8-11)16(28)31-10-19(20,21)22/h4-6,8H,2-3,7,9-10H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate?
2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate has a molecular weight of 439.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate is sourced from PubChem (CID 67263354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).