2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione

C15H20F3N5O3 — CID 156747519

IUPAC2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
SMILESCCCCn1c(=O)n(C2CCC(CC(F)(F)F)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H20F3N5O3/c1-2-3-6-22-10-11(20-13(19)21-12(10)24)23(14(22)25)9-5-4-8(26-9)7-15(16,17)18/h8-9H,2-7H2,1H3,(H3,19,20,21,24)
InChIKeyYJLKMYCAHAPANB-UHFFFAOYSA-N
MW375.35 g/mol
LogP1.90
Rot. Bonds5

About 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione

2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione (PubChem CID 156747519) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
PubChem CID156747519
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC Name2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
SMILESCCCCn1c(=O)n(C2CCC(CC(F)(F)F)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H20F3N5O3/c1-2-3-6-22-10-11(20-13(19)21-12(10)24)23(14(22)25)9-5-4-8(26-9)7-15(16,17)18/h8-9H,2-7H2,1H3,(H3,19,20,21,24)
InChIKeyYJLKMYCAHAPANB-UHFFFAOYSA-N
XLogP1.90
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-7-propyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435210
2-amino-9-[(4R)-4-fluoro-5-propyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
CID 156435220
N-[2-amino-5-[butyl(methyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-(4-fluoro-5-propyloxolan-2-yl)formamide
CID 156435258
[(1R)-1-[(2S,5R)-5-[2-acetamido-6,8-dioxo-7-(3,3,3-trifluoropropyl)-1H-purin-9-yl]oxolan-2-yl]-2,2,2-trifluoroethyl] acetate
CID 156435305
[(1S)-1-[(2S,5R)-5-[2-acetamido-6,8-dioxo-7-(3,3,3-trifluoropropyl)-1H-purin-9-yl]oxolan-2-yl]-2,2,2-trifluoroethyl] acetate
CID 156435306
2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione
CID 156435314
2-amino-9-[(4R)-4-fluoro-5-propyloxolan-2-yl]-7-propyl-1H-purine-6,8-dione
CID 156435322
N-[2-amino-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-[5-(2-fluoroethyl)oxolan-2-yl]formamide
CID 156435629
2-amino-7-(cyclopropylmethyl)-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435669
N-[2-amino-5-[cyclopropylmethyl(methyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-(4-fluoro-5-propyloxolan-2-yl)formamide
CID 156435678
2-amino-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435734
[(1S)-1-[(2S,5R)-5-(2-acetamido-6,8-dioxo-7-propyl-1H-purin-9-yl)oxolan-2-yl]-2,2,2-trifluoroethyl] acetate
CID 156435925

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione?
The IUPAC name of 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione (CID 156747519) is 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione is CCCCn1c(=O)n(C2CCC(CC(F)(F)F)O2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione?
The InChIKey is YJLKMYCAHAPANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3/c1-2-3-6-22-10-11(20-13(19)21-12(10)24)23(14(22)25)9-5-4-8(26-9)7-15(16,17)18/h8-9H,2-7H2,1H3,(H3,19,20,21,24).
What are the key properties of 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione?
2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione has a molecular weight of 375.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-butyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione is sourced from PubChem (CID 156747519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).