ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione

C18H27F3N4O4 — CID 145057929

IUPACethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCC.CCCn1cnc2c1c(=O)n(CC1CCC(O)(C(F)(F)F)CO1)c(=O)n2C
InChIInChI=1S/C16H21F3N4O4.C2H6/c1-3-6-22-9-20-12-11(22)13(24)23(14(25)21(12)2)7-10-4-5-15(26,8-27-10)16(17,18)19;1-2/h9-10,26H,3-8H2,1-2H3;1-2H3
InChIKeyPCONQBKCSDGGPS-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.81
Rot. Bonds4

About ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione

ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione (PubChem CID 145057929) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Nameethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione
PubChem CID145057929
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Nameethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCC.CCCn1cnc2c1c(=O)n(CC1CCC(O)(C(F)(F)F)CO1)c(=O)n2C
InChIInChI=1S/C16H21F3N4O4.C2H6/c1-3-6-22-9-20-12-11(22)13(24)23(14(25)21(12)2)7-10-4-5-15(26,8-27-10)16(17,18)19;1-2/h9-10,26H,3-8H2,1-2H3;1-2H3
InChIKeyPCONQBKCSDGGPS-UHFFFAOYSA-N
XLogP1.81
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione with MolForge

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Related Compounds

1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 121279253
1-[[(1R,3S)-3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 141439483
3-methyl-1-[2-(3-methyloxolan-3-yl)ethyl]-7-propylpurine-2,6-dione
CID 145188785
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
CID 121279396
1-ethyl-3-methyl-7-propylpurine-2,6-dione;N-propan-2-ylpropan-2-amine
CID 70591246
1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione
CID 145301431
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione
CID 130333203
7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione
CID 129099968
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione (CID 145057929) is ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione is CC.CCCn1cnc2c1c(=O)n(CC1CCC(O)(C(F)(F)F)CO1)c(=O)n2C.
What is the InChIKey of ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is PCONQBKCSDGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O4.C2H6/c1-3-6-22-9-20-12-11(22)13(24)23(14(25)21(12)2)7-10-4-5-15(26,8-27-10)16(17,18)19;1-2/h9-10,26H,3-8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione?
ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 420.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 145057929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).