6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione

C10H11F3N4OS — CID 115520838

IUPAC6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2CCCC(F)(F)F
InChIInChI=1S/C10H11F3N4OS/c1-18-8-6-7(14-5-15-8)17(9(19)16-6)4-2-3-10(11,12)13/h5H,2-4H2,1H3,(H,16,19)
InChIKeyVNCPLXUKIDSIFW-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.84
Rot. Bonds4

About 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione

6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione (PubChem CID 115520838) has the molecular formula C10H11F3N4OS and a molecular weight of 292.29 g/mol. Its IUPAC name is 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione.

Molecular Properties

Compound Name6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione
PubChem CID115520838
Molecular FormulaC10H11F3N4OS
Molecular Weight292.29 g/mol
Exact Mass292.06
IUPAC Name6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2CCCC(F)(F)F
InChIInChI=1S/C10H11F3N4OS/c1-18-8-6-7(14-5-15-8)17(9(19)16-6)4-2-3-10(11,12)13/h5H,2-4H2,1H3,(H,16,19)
InChIKeyVNCPLXUKIDSIFW-UHFFFAOYSA-N
XLogP2.84
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(3-Fluoro-2,3-dihydrofuran-2-yl)-6-methoxy-7,8-dihydropurine
CID 171628998
6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one
CID 175808559
6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one
CID 175808691
2-Amino-6-methoxy-7,9-dihydropurine-8-thione
CID 154720136
6-methoxy-9-(3,3,3-trifluoropropyl)-7H-purine-8-thione
CID 80134580
6-methoxy-9-[2-(2,2,2-trifluoroethoxy)ethyl]-7H-purine-8-thione
CID 80134724
6-Methoxy-9-(3,3,3-trifluoropropyl)purin-8-amine
CID 80135497
6-Methoxy-9-(2,2,2-trifluoroethyl)purin-8-amine
CID 80135614
4-N-methyl-6-propoxy-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
CID 80135893
6-ethoxy-4-N-methyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine
CID 80136343
6-methoxy-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 80138688
6-ethoxy-4-N-methyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
CID 80138811

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione?
The IUPAC name of 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione (CID 115520838) is 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione.
What is the SMILES notation for 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione?
The canonical SMILES for 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione is COc1ncnc2c1[nH]c(=S)n2CCCC(F)(F)F.
What is the InChIKey of 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione?
The InChIKey is VNCPLXUKIDSIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4OS/c1-18-8-6-7(14-5-15-8)17(9(19)16-6)4-2-3-10(11,12)13/h5H,2-4H2,1H3,(H,16,19).
What are the key properties of 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione?
6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione has a molecular weight of 292.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione is sourced from PubChem (CID 115520838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).