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

C27H31ClN4OSSi — CID 175179706

IUPAC9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione
SMILESCC(C)(C)[Si](OC1CCC(n2c(=S)[nH]c3cnc(Cl)nc32)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31ClN4OSSi/c1-27(2,3)35(21-10-6-4-7-11-21,22-12-8-5-9-13-22)33-20-16-14-19(15-17-20)32-24-23(30-26(32)34)18-29-25(28)31-24/h4-13,18-20H,14-17H2,1-3H3,(H,30,34)
InChIKeyOESMUUNWGXMECW-UHFFFAOYSA-N
MW523.18 g/mol
LogP6.20
Rot. Bonds5

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

9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione (PubChem CID 175179706) has the molecular formula C27H31ClN4OSSi and a molecular weight of 523.18 g/mol. Its IUPAC name is 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione.

Molecular Properties

Compound Name9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione
PubChem CID175179706
Molecular FormulaC27H31ClN4OSSi
Molecular Weight523.18 g/mol
Exact Mass522.17
IUPAC Name9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione
SMILESCC(C)(C)[Si](OC1CCC(n2c(=S)[nH]c3cnc(Cl)nc32)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31ClN4OSSi/c1-27(2,3)35(21-10-6-4-7-11-21,22-12-8-5-9-13-22)33-20-16-14-19(15-17-20)32-24-23(30-26(32)34)18-29-25(28)31-24/h4-13,18-20H,14-17H2,1-3H3,(H,30,34)
InChIKeyOESMUUNWGXMECW-UHFFFAOYSA-N
XLogP6.20
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.18
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one
CID 90218285
3-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138659
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
tert-butyl-diphenyl-[(3R)-pyrrolidin-3-yl]oxysilane
CID 58393504
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-diamine
CID 177070919
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894
ethyl 1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]imidazole-4-carboxylate
CID 71223442
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289629

Frequently Asked Questions

What is the IUPAC name of 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione?
The IUPAC name of 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione (CID 175179706) is 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione.
What is the SMILES notation for 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione?
The canonical SMILES for 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione is CC(C)(C)[Si](OC1CCC(n2c(=S)[nH]c3cnc(Cl)nc32)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione?
The InChIKey is OESMUUNWGXMECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4OSSi/c1-27(2,3)35(21-10-6-4-7-11-21,22-12-8-5-9-13-22)33-20-16-14-19(15-17-20)32-24-23(30-26(32)34)18-29-25(28)31-24/h4-13,18-20H,14-17H2,1-3H3,(H,30,34).
What are the key properties of 9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione?
9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purine-8-thione has a molecular weight of 523.18 g/mol, XLogP of 6.20, 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-purine-8-thione is sourced from PubChem (CID 175179706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).