2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione

C15H19F4N5O3 — CID 156747540

IUPAC2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
SMILESCCCC1OC(n2c(=O)n(CCC(F)(F)F)c3c(=O)[nH]c(N)nc32)CC1F
InChIInChI=1S/C15H19F4N5O3/c1-2-3-8-7(16)6-9(27-8)24-11-10(12(25)22-13(20)21-11)23(14(24)26)5-4-15(17,18)19/h7-9H,2-6H2,1H3,(H3,20,21,22,25)
InChIKeyZETJFBVAKAPLFC-UHFFFAOYSA-N
MW393.34 g/mol
LogP1.85
Rot. Bonds5

About 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione

2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione (PubChem CID 156747540) has the molecular formula C15H19F4N5O3 and a molecular weight of 393.34 g/mol. Its IUPAC name is 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
PubChem CID156747540
Molecular FormulaC15H19F4N5O3
Molecular Weight393.34 g/mol
Exact Mass393.14
IUPAC Name2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
SMILESCCCC1OC(n2c(=O)n(CCC(F)(F)F)c3c(=O)[nH]c(N)nc32)CC1F
InChIInChI=1S/C15H19F4N5O3/c1-2-3-8-7(16)6-9(27-8)24-11-10(12(25)22-13(20)21-11)23(14(24)26)5-4-15(17,18)19/h7-9H,2-6H2,1H3,(H3,20,21,22,25)
InChIKeyZETJFBVAKAPLFC-UHFFFAOYSA-N
XLogP1.85
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione with MolForge

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Related Compounds

[(2R,3S,4S,5R)-2-[2-acetamido-6,8-dioxo-7-(2,2,2-trifluoroethyl)-1H-purin-9-yl]-4-fluoro-5-propyloxolan-3-yl] acetate
CID 156404742
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
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
2-amino-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
CID 156435928
N-[2-amino-5-[methyl(2,2,2-trifluoroethyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-(4-fluoro-5-propyloxolan-2-yl)formamide
CID 156435968

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione (CID 156747540) is 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione is CCCC1OC(n2c(=O)n(CCC(F)(F)F)c3c(=O)[nH]c(N)nc32)CC1F.
What is the InChIKey of 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione?
The InChIKey is ZETJFBVAKAPLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N5O3/c1-2-3-8-7(16)6-9(27-8)24-11-10(12(25)22-13(20)21-11)23(14(24)26)5-4-15(17,18)19/h7-9H,2-6H2,1H3,(H3,20,21,22,25).
What are the key properties of 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione?
2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione has a molecular weight of 393.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione is sourced from PubChem (CID 156747540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).