4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate

C24H36N4O5Si — CID 140831472

IUPAC4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate
SMILESCC(=O)OCCC#Cc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36N4O5Si/c1-16(2)14-28-21-20(22(30)27(7)23(28)31)25-18(12-10-11-13-32-17(3)29)19(26-21)15-33-34(8,9)24(4,5)6/h16H,11,13-15H2,1-9H3
InChIKeyVNWSIJOUSCOTQA-UHFFFAOYSA-N
MW488.66 g/mol
LogP2.97
Rot. Bonds7

About 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate

4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate (PubChem CID 140831472) has the molecular formula C24H36N4O5Si and a molecular weight of 488.66 g/mol. Its IUPAC name is 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate.

Molecular Properties

Compound Name4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate
PubChem CID140831472
Molecular FormulaC24H36N4O5Si
Molecular Weight488.66 g/mol
Exact Mass488.25
IUPAC Name4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate
SMILESCC(=O)OCCC#Cc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36N4O5Si/c1-16(2)14-28-21-20(22(30)27(7)23(28)31)25-18(12-10-11-13-32-17(3)29)19(26-21)15-33-34(8,9)24(4,5)6/h16H,11,13-15H2,1-9H3
InChIKeyVNWSIJOUSCOTQA-UHFFFAOYSA-N
XLogP2.97
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate?
The IUPAC name of 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate (CID 140831472) is 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate.
What is the SMILES notation for 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate?
The canonical SMILES for 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate is CC(=O)OCCC#Cc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate?
The InChIKey is VNWSIJOUSCOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5Si/c1-16(2)14-28-21-20(22(30)27(7)23(28)31)25-18(12-10-11-13-32-17(3)29)19(26-21)15-33-34(8,9)24(4,5)6/h16H,11,13-15H2,1-9H3.
What are the key properties of 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate?
4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate has a molecular weight of 488.66 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]but-3-ynyl acetate is sourced from PubChem (CID 140831472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).