[3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate

C31H41N5O3Si — CID 69305722

IUPAC[3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CCOC(=O)C(C)(C)C)n1cnc2c(N)ncnc21
InChIInChI=1S/C31H41N5O3Si/c1-22(39-40(31(5,6)7,23-14-10-8-11-15-23)24-16-12-9-13-17-24)25(18-19-38-29(37)30(2,3)4)36-21-35-26-27(32)33-20-34-28(26)36/h8-17,20-22,25H,18-19H2,1-7H3,(H2,32,33,34)
InChIKeyIQGASDOAMNBLKV-UHFFFAOYSA-N
MW559.79 g/mol
LogP4.89
Rot. Bonds9

About [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate

[3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate (PubChem CID 69305722) has the molecular formula C31H41N5O3Si and a molecular weight of 559.79 g/mol. Its IUPAC name is [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate
PubChem CID69305722
Molecular FormulaC31H41N5O3Si
Molecular Weight559.79 g/mol
Exact Mass559.30
IUPAC Name[3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CCOC(=O)C(C)(C)C)n1cnc2c(N)ncnc21
InChIInChI=1S/C31H41N5O3Si/c1-22(39-40(31(5,6)7,23-14-10-8-11-15-23)24-16-12-9-13-17-24)25(18-19-38-29(37)30(2,3)4)36-21-35-26-27(32)33-20-34-28(26)36/h8-17,20-22,25H,18-19H2,1-7H3,(H2,32,33,34)
InChIKeyIQGASDOAMNBLKV-UHFFFAOYSA-N
XLogP4.89
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.79
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxyoctan-3-yl]purin-6-amine
CID 67145030
9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine
CID 10338866
9-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]purin-6-amine
CID 58657723
2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 58750338
2-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956835
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
CID 22880551
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
methyl 2-[(1R,2S,4S)-4-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentyl]acetate
CID 101357912
[tert-butyl(diphenyl)silyl] 2,2-dimethylpropanoate
CID 22445131
[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
CID 118952572

Frequently Asked Questions

What is the IUPAC name of [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate (CID 69305722) is [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate is CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CCOC(=O)C(C)(C)C)n1cnc2c(N)ncnc21.
What is the InChIKey of [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate?
The InChIKey is IQGASDOAMNBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3Si/c1-22(39-40(31(5,6)7,23-14-10-8-11-15-23)24-16-12-9-13-17-24)25(18-19-38-29(37)30(2,3)4)36-21-35-26-27(32)33-20-34-28(26)36/h8-17,20-22,25H,18-19H2,1-7H3,(H2,32,33,34).
What are the key properties of [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate?
[3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate has a molecular weight of 559.79 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 69305722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).