[1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate

C16H17F3N4O5S — CID 101030673

IUPAC[1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate
SMILESCC(C)CCC#Cc1nc2c(nc1OS(=O)(=O)C(F)(F)F)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H17F3N4O5S/c1-9(2)7-5-6-8-10-13(28-29(26,27)16(17,18)19)21-11-12(20-10)22(3)15(25)23(4)14(11)24/h9H,5,7H2,1-4H3
InChIKeyOXBQVTRDMGDSGG-UHFFFAOYSA-N
MW434.40 g/mol
LogP1.04
Rot. Bonds4

About [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate

[1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate (PubChem CID 101030673) has the molecular formula C16H17F3N4O5S and a molecular weight of 434.40 g/mol. Its IUPAC name is [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate
PubChem CID101030673
Molecular FormulaC16H17F3N4O5S
Molecular Weight434.40 g/mol
Exact Mass434.09
IUPAC Name[1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate
SMILESCC(C)CCC#Cc1nc2c(nc1OS(=O)(=O)C(F)(F)F)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H17F3N4O5S/c1-9(2)7-5-6-8-10-13(28-29(26,27)16(17,18)19)21-11-12(20-10)22(3)15(25)23(4)14(11)24/h9H,5,7H2,1-4H3
InChIKeyOXBQVTRDMGDSGG-UHFFFAOYSA-N
XLogP1.04
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione
CID 15372365
CID 165398603
CID 165398603
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662
(1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate
CID 20646801
2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid
CID 69443554
4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate
CID 140831472
7-methoxy-1,3,6-trimethylpteridine-2,4-dione
CID 69440037
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
1-(6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)ethyl acetate
CID 10802604
8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
CID 38837894
7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110171650
7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate (CID 101030673) is [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate is CC(C)CCC#Cc1nc2c(nc1OS(=O)(=O)C(F)(F)F)c(=O)n(C)c(=O)n2C.
What is the InChIKey of [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate?
The InChIKey is OXBQVTRDMGDSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O5S/c1-9(2)7-5-6-8-10-13(28-29(26,27)16(17,18)19)21-11-12(20-10)22(3)15(25)23(4)14(11)24/h9H,5,7H2,1-4H3.
What are the key properties of [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate?
[1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate has a molecular weight of 434.40 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 101030673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).