3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C25H41N5O3Si — CID 59686933

IUPAC3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)n2COCC[Si](C)(C)C)n(CCN)c1=O
InChIInChI=1S/C25H41N5O3Si/c1-5-7-29-22(31)20-21(28(8-6-26)24(29)32)27-23(30(20)16-33-9-10-34(2,3)4)25-14-17-11-18(15-25)13-19(25)12-17/h17-19H,5-16,26H2,1-4H3
InChIKeyJWHZYOCECCKMSC-UHFFFAOYSA-N
MW487.72 g/mol
LogP3.12
Rot. Bonds10

About 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 59686933) has the molecular formula C25H41N5O3Si and a molecular weight of 487.72 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID59686933
Molecular FormulaC25H41N5O3Si
Molecular Weight487.72 g/mol
Exact Mass487.30
IUPAC Name3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)n2COCC[Si](C)(C)C)n(CCN)c1=O
InChIInChI=1S/C25H41N5O3Si/c1-5-7-29-22(31)20-21(28(8-6-26)24(29)32)27-23(30(20)16-33-9-10-34(2,3)4)25-14-17-11-18(15-25)13-19(25)12-17/h17-19H,5-16,26H2,1-4H3
InChIKeyJWHZYOCECCKMSC-UHFFFAOYSA-N
XLogP3.12
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 59686933) is 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)n2COCC[Si](C)(C)C)n(CCN)c1=O.
What is the InChIKey of 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is JWHZYOCECCKMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O3Si/c1-5-7-29-22(31)20-21(28(8-6-26)24(29)32)27-23(30(20)16-33-9-10-34(2,3)4)25-14-17-11-18(15-25)13-19(25)12-17/h17-19H,5-16,26H2,1-4H3.
What are the key properties of 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 487.72 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 59686933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).