tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane

C25H26ClFN4O3Si — CID 54310455

IUPACtert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC1OCC(n2cnc3c(Cl)nc(F)nc32)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26ClFN4O3Si/c1-25(2,3)35(17-10-6-4-7-11-17,18-12-8-5-9-13-18)33-15-20-32-14-19(34-20)31-16-28-21-22(26)29-24(27)30-23(21)31/h4-13,16,19-20H,14-15H2,1-3H3
InChIKeySKMQPSUIEXHKRF-UHFFFAOYSA-N
MW513.05 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane

tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane (PubChem CID 54310455) has the molecular formula C25H26ClFN4O3Si and a molecular weight of 513.05 g/mol. Its IUPAC name is tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane
PubChem CID54310455
Molecular FormulaC25H26ClFN4O3Si
Molecular Weight513.05 g/mol
Exact Mass512.14
IUPAC Nametert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC1OCC(n2cnc3c(Cl)nc(F)nc32)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26ClFN4O3Si/c1-25(2,3)35(17-10-6-4-7-11-17,18-12-8-5-9-13-18)33-15-20-32-14-19(34-20)31-16-28-21-22(26)29-24(27)30-23(21)31/h4-13,16,19-20H,14-15H2,1-3H3
InChIKeySKMQPSUIEXHKRF-UHFFFAOYSA-N
XLogP4.07
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.05
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane with MolForge

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Launch Full Analysis

Related Compounds

[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365
9-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 10839282
[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 102103458
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136914028
tert-butyl-[2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethoxy]-diphenylsilane
CID 134835032
2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate
CID 163406088
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
1-[(2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 18649513
[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate
CID 134229785
[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 139714506
CID 66741662
CID 66741662
2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 175777790

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane (CID 54310455) is tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane is CC(C)(C)[Si](OCC1OCC(n2cnc3c(Cl)nc(F)nc32)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane?
The InChIKey is SKMQPSUIEXHKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3Si/c1-25(2,3)35(17-10-6-4-7-11-17,18-12-8-5-9-13-18)33-15-20-32-14-19(34-20)31-16-28-21-22(26)29-24(27)30-23(21)31/h4-13,16,19-20H,14-15H2,1-3H3.
What are the key properties of tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane has a molecular weight of 513.05 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 54310455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).