8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate

C28H33FN4O4 — CID 145169003

IUPAC8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate
SMILESCC(=O)Oc1ccc(F)cc1.CCC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1.CCC1CC1
InChIInChI=1S/C15H16N4O2.C8H7FO2.C5H10/c1-2-3-4-11-16-12-13(17-11)18(9-5-6-9)15(21)19(14(12)20)10-7-8-10;1-6(10)11-8-4-2-7(9)3-5-8;1-2-5-3-4-5/h9-10H,2,5-8H2,1H3,(H,16,17);2-5H,1H3;5H,2-4H2,1H3
InChIKeyPYDFOYXYPXMKLZ-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.88
Rot. Bonds4

About 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate

8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate (PubChem CID 145169003) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate.

Molecular Properties

Compound Name8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate
PubChem CID145169003
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate
SMILESCC(=O)Oc1ccc(F)cc1.CCC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1.CCC1CC1
InChIInChI=1S/C15H16N4O2.C8H7FO2.C5H10/c1-2-3-4-11-16-12-13(17-11)18(9-5-6-9)15(21)19(14(12)20)10-7-8-10;1-6(10)11-8-4-2-7(9)3-5-8;1-2-5-3-4-5/h9-10H,2,5-8H2,1H3,(H,16,17);2-5H,1H3;5H,2-4H2,1H3
InChIKeyPYDFOYXYPXMKLZ-UHFFFAOYSA-N
XLogP4.88
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate?
The IUPAC name of 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate (CID 145169003) is 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate.
What is the SMILES notation for 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate?
The canonical SMILES for 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate is CC(=O)Oc1ccc(F)cc1.CCC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1.CCC1CC1.
What is the InChIKey of 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate?
The InChIKey is PYDFOYXYPXMKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.C8H7FO2.C5H10/c1-2-3-4-11-16-12-13(17-11)18(9-5-6-9)15(21)19(14(12)20)10-7-8-10;1-6(10)11-8-4-2-7(9)3-5-8;1-2-5-3-4-5/h9-10H,2,5-8H2,1H3,(H,16,17);2-5H,1H3;5H,2-4H2,1H3.
What are the key properties of 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate?
8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate has a molecular weight of 508.59 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-1-ynyl-1,3-dicyclopropyl-7H-purine-2,6-dione;ethylcyclopropane;(4-fluorophenyl) acetate is sourced from PubChem (CID 145169003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).