3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid

C26H29ClN4O3Si — CID 174055921

IUPAC3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid
SMILESCC(C)(C)[Si](OCCn1c(CCC(=O)O)nc2c(Cl)ncnc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29ClN4O3Si/c1-26(2,3)35(19-10-6-4-7-11-19,20-12-8-5-9-13-20)34-17-16-31-21(14-15-22(32)33)30-23-24(27)28-18-29-25(23)31/h4-13,18H,14-17H2,1-3H3,(H,32,33)
InChIKeyGXWPWAJTHIFWSO-UHFFFAOYSA-N
MW509.08 g/mol
LogP4.07
Rot. Bonds9

About 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid

3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid (PubChem CID 174055921) has the molecular formula C26H29ClN4O3Si and a molecular weight of 509.08 g/mol. Its IUPAC name is 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid
PubChem CID174055921
Molecular FormulaC26H29ClN4O3Si
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC Name3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid
SMILESCC(C)(C)[Si](OCCn1c(CCC(=O)O)nc2c(Cl)ncnc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29ClN4O3Si/c1-26(2,3)35(19-10-6-4-7-11-19,20-12-8-5-9-13-20)34-17-16-31-21(14-15-22(32)33)30-23-24(27)28-18-29-25(23)31/h4-13,18H,14-17H2,1-3H3,(H,32,33)
InChIKeyGXWPWAJTHIFWSO-UHFFFAOYSA-N
XLogP4.07
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.08
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-[6-chloro-8-(phenylmethoxymethyl)purin-9-yl]ethoxy]-dimethylsilane
CID 151919127
tert-butyl-[2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethoxy]-diphenylsilane
CID 134835032
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid
CID 162181674
[(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
ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate
CID 42637513
(2E)-2-benzylidene-5-[tert-butyl(diphenyl)silyl]oxypentanal
CID 71605137
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
tert-butyl-but-3-ynoxy-diphenylsilane;but-3-yn-1-ol
CID 160529353
6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine
CID 42637847
2,2,2-trichloroethyl 2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]acetate
CID 70879739
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid?
The IUPAC name of 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid (CID 174055921) is 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid.
What is the SMILES notation for 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid?
The canonical SMILES for 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid is CC(C)(C)[Si](OCCn1c(CCC(=O)O)nc2c(Cl)ncnc21)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid?
The InChIKey is GXWPWAJTHIFWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3Si/c1-26(2,3)35(19-10-6-4-7-11-19,20-12-8-5-9-13-20)34-17-16-31-21(14-15-22(32)33)30-23-24(27)28-18-29-25(23)31/h4-13,18H,14-17H2,1-3H3,(H,32,33).
What are the key properties of 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid?
3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid has a molecular weight of 509.08 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloropurin-8-yl]propanoic acid is sourced from PubChem (CID 174055921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).