9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one

C27H31ClN4O2Si — CID 90218285

IUPAC9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one
SMILESCC(C)(C)[Si](OC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31ClN4O2Si/c1-27(2,3)35(21-10-6-4-7-11-21,22-12-8-5-9-13-22)34-20-16-14-19(15-17-20)32-24-23(30-26(32)33)18-29-25(28)31-24/h4-13,18-20H,14-17H2,1-3H3,(H,30,33)
InChIKeyNYKOQBZPXAZEEA-UHFFFAOYSA-N
MW507.11 g/mol
LogP4.83
Rot. Bonds5

About 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one

9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one (PubChem CID 90218285) has the molecular formula C27H31ClN4O2Si and a molecular weight of 507.11 g/mol. Its IUPAC name is 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one.

Molecular Properties

Compound Name9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one
PubChem CID90218285
Molecular FormulaC27H31ClN4O2Si
Molecular Weight507.11 g/mol
Exact Mass506.19
IUPAC Name9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one
SMILESCC(C)(C)[Si](OC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31ClN4O2Si/c1-27(2,3)35(21-10-6-4-7-11-21,22-12-8-5-9-13-22)34-20-16-14-19(15-17-20)32-24-23(30-26(32)33)18-29-25(28)31-24/h4-13,18-20H,14-17H2,1-3H3,(H,30,33)
InChIKeyNYKOQBZPXAZEEA-UHFFFAOYSA-N
XLogP4.83
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.11
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione
CID 175179706
2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one
CID 156776379
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one
CID 90218331
(4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidin-2-one
CID 124674078
ethyl 1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]imidazole-4-carboxylate
CID 71223442
8-[tert-butyl(diphenyl)silyl]oxy-2-(3-chlorophenyl)-2-azaspiro[4.5]decan-1-one
CID 140874804
tert-butyl-diphenyl-[(3R)-pyrrolidin-3-yl]oxysilane
CID 58393504
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71681649
6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 155629320
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624

Frequently Asked Questions

What is the IUPAC name of 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one?
The IUPAC name of 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one (CID 90218285) is 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one.
What is the SMILES notation for 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one?
The canonical SMILES for 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one is CC(C)(C)[Si](OC1CCC(n2c(=O)[nH]c3cnc(Cl)nc32)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one?
The InChIKey is NYKOQBZPXAZEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2Si/c1-27(2,3)35(21-10-6-4-7-11-21,22-12-8-5-9-13-22)34-20-16-14-19(15-17-20)32-24-23(30-26(32)33)18-29-25(28)31-24/h4-13,18-20H,14-17H2,1-3H3,(H,30,33).
What are the key properties of 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one?
9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one has a molecular weight of 507.11 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one is sourced from PubChem (CID 90218285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).