7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione

C23H33BrN4O4Si — CID 23527081

IUPAC7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(OC)c(Br)c2)n(CCO[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C23H33BrN4O4Si/c1-8-27-21(29)19-20(28(22(27)30)11-12-32-33(6,7)23(2,3)4)25-15-26(19)14-16-9-10-18(31-5)17(24)13-16/h9-10,13,15H,8,11-12,14H2,1-7H3
InChIKeyMRLIAQQVMNVZSM-UHFFFAOYSA-N
MW537.53 g/mol
LogP4.22
Rot. Bonds8

About 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione

7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione (PubChem CID 23527081) has the molecular formula C23H33BrN4O4Si and a molecular weight of 537.53 g/mol. Its IUPAC name is 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione
PubChem CID23527081
Molecular FormulaC23H33BrN4O4Si
Molecular Weight537.53 g/mol
Exact Mass536.15
IUPAC Name7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(OC)c(Br)c2)n(CCO[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C23H33BrN4O4Si/c1-8-27-21(29)19-20(28(22(27)30)11-12-32-33(6,7)23(2,3)4)25-15-26(19)14-16-9-10-18(31-5)17(24)13-16/h9-10,13,15H,8,11-12,14H2,1-7H3
InChIKeyMRLIAQQVMNVZSM-UHFFFAOYSA-N
XLogP4.22
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione (CID 23527081) is 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccc(OC)c(Br)c2)n(CCO[Si](C)(C)C(C)(C)C)c1=O.
What is the InChIKey of 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione?
The InChIKey is MRLIAQQVMNVZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN4O4Si/c1-8-27-21(29)19-20(28(22(27)30)11-12-32-33(6,7)23(2,3)4)25-15-26(19)14-16-9-10-18(31-5)17(24)13-16/h9-10,13,15H,8,11-12,14H2,1-7H3.
What are the key properties of 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione?
7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione has a molecular weight of 537.53 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethylpurine-2,6-dione is sourced from PubChem (CID 23527081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).