4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one

C17H28IN3O4Si — CID 71042312

IUPAC4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one
SMILESCC[C@@]12COC([C@H](n3cc(I)c(N)nc3=O)O1)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28IN3O4Si/c1-7-17-9-23-11(12(17)25-26(5,6)16(2,3)4)14(24-17)21-8-10(18)13(19)20-15(21)22/h8,11-12,14H,7,9H2,1-6H3,(H2,19,20,22)/t11?,12-,14-,17+/m1/s1
InChIKeyWMAIUHBAWZQXKO-PEAXJVGTSA-N
MW493.42 g/mol
LogP2.90
Rot. Bonds4

About 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one

4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one (PubChem CID 71042312) has the molecular formula C17H28IN3O4Si and a molecular weight of 493.42 g/mol. Its IUPAC name is 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one
PubChem CID71042312
Molecular FormulaC17H28IN3O4Si
Molecular Weight493.42 g/mol
Exact Mass493.09
IUPAC Name4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one
SMILESCC[C@@]12COC([C@H](n3cc(I)c(N)nc3=O)O1)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28IN3O4Si/c1-7-17-9-23-11(12(17)25-26(5,6)16(2,3)4)14(24-17)21-8-10(18)13(19)20-15(21)22/h8,11-12,14H,7,9H2,1-6H3,(H2,19,20,22)/t11?,12-,14-,17+/m1/s1
InChIKeyWMAIUHBAWZQXKO-PEAXJVGTSA-N
XLogP2.90
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 89154951
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
4-amino-1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one;1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 159443570
4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 155300674
4-amino-1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 52946596
4-amino-1-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 176808452
4-amino-1-[(1R,5S,7R,8S)-5-(2,2-dimethylpropyl)-8-[(2-methylpropan-2-yl)oxy]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 161465603
1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione
CID 159283519
[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 88936235
4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
CID 168834113
4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-(fluoromethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 169068509
4-amino-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 178041211

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one (CID 71042312) is 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one is CC[C@@]12COC([C@H](n3cc(I)c(N)nc3=O)O1)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one?
The InChIKey is WMAIUHBAWZQXKO-PEAXJVGTSA-N. The full InChI is InChI=1S/C17H28IN3O4Si/c1-7-17-9-23-11(12(17)25-26(5,6)16(2,3)4)14(24-17)21-8-10(18)13(19)20-15(21)22/h8,11-12,14H,7,9H2,1-6H3,(H2,19,20,22)/t11?,12-,14-,17+/m1/s1.
What are the key properties of 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one?
4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one has a molecular weight of 493.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one is sourced from PubChem (CID 71042312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).