3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione

C33H51BrCl2N8O5Si — CID 159159798

IUPAC3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Cl)nc2c1c(=O)[nH]c(=O)n2CC.C=CCn1c(Cl)nc2c1c(=O)n(CCCC)c(=O)n2CC.CC(C)(C)[Si](C)(C)OCCCBr
InChIInChI=1S/C14H19ClN4O2.C10H11ClN4O2.C9H21BrOSi/c1-4-7-9-19-12(20)10-11(17(6-3)14(19)21)16-13(15)18(10)8-5-2;1-3-5-15-6-7(12-9(15)11)14(4-2)10(17)13-8(6)16;1-9(2,3)12(4,5)11-8-6-7-10/h5H,2,4,6-9H2,1,3H3;3H,1,4-5H2,2H3,(H,13,16,17);6-8H2,1-5H3
InChIKeyKKIQMILYYOMMQV-UHFFFAOYSA-N
MW818.72 g/mol
LogP6.56
Rot. Bonds13

About 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione

3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 159159798) has the molecular formula C33H51BrCl2N8O5Si and a molecular weight of 818.72 g/mol. Its IUPAC name is 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione
PubChem CID159159798
Molecular FormulaC33H51BrCl2N8O5Si
Molecular Weight818.72 g/mol
Exact Mass816.23
IUPAC Name3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Cl)nc2c1c(=O)[nH]c(=O)n2CC.C=CCn1c(Cl)nc2c1c(=O)n(CCCC)c(=O)n2CC.CC(C)(C)[Si](C)(C)OCCCBr
InChIInChI=1S/C14H19ClN4O2.C10H11ClN4O2.C9H21BrOSi/c1-4-7-9-19-12(20)10-11(17(6-3)14(19)21)16-13(15)18(10)8-5-2;1-3-5-15-6-7(12-9(15)11)14(4-2)10(17)13-8(6)16;1-9(2,3)12(4,5)11-8-6-7-10/h5H,2,4,6-9H2,1,3H3;3H,1,4-5H2,2H3,(H,13,16,17);6-8H2,1-5H3
InChIKeyKKIQMILYYOMMQV-UHFFFAOYSA-N
XLogP6.56
TPSA143.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.72
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione with MolForge

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Related Compounds

1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
CID 162078725
3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
CID 71900474
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
8-chloro-1-methyl-7-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 59299565
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
8-bromo-3,7-diethylpurine-2,6-dione
CID 82464024
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 166779765
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
CID 55409686
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878

Frequently Asked Questions

What is the IUPAC name of 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione (CID 159159798) is 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(Cl)nc2c1c(=O)[nH]c(=O)n2CC.C=CCn1c(Cl)nc2c1c(=O)n(CCCC)c(=O)n2CC.CC(C)(C)[Si](C)(C)OCCCBr.
What is the InChIKey of 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is KKIQMILYYOMMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2.C10H11ClN4O2.C9H21BrOSi/c1-4-7-9-19-12(20)10-11(17(6-3)14(19)21)16-13(15)18(10)8-5-2;1-3-5-15-6-7(12-9(15)11)14(4-2)10(17)13-8(6)16;1-9(2,3)12(4,5)11-8-6-7-10/h5H,2,4,6-9H2,1,3H3;3H,1,4-5H2,2H3,(H,13,16,17);6-8H2,1-5H3.
What are the key properties of 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione?
3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 818.72 g/mol, XLogP of 6.56, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropoxy-tert-butyl-dimethylsilane;1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 159159798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).