3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione

C16H28N4O3Si — CID 525001

IUPAC3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)O[Si](C)(C)C
InChIInChI=1S/C16H28N4O3Si/c1-12(23-24(4,5)6)9-7-8-10-20-15(21)13-14(17-11-18(13)2)19(3)16(20)22/h11-12H,7-10H2,1-6H3
InChIKeyGGVBURBTDDKMTI-UHFFFAOYSA-N
MW352.51 g/mol
LogP1.84
Rot. Bonds7

About 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione

3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione (PubChem CID 525001) has the molecular formula C16H28N4O3Si and a molecular weight of 352.51 g/mol. Its IUPAC name is 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
PubChem CID525001
Molecular FormulaC16H28N4O3Si
Molecular Weight352.51 g/mol
Exact Mass352.19
IUPAC Name3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)O[Si](C)(C)C
InChIInChI=1S/C16H28N4O3Si/c1-12(23-24(4,5)6)9-7-8-10-20-15(21)13-14(17-11-18(13)2)19(3)16(20)22/h11-12H,7-10H2,1-6H3
InChIKeyGGVBURBTDDKMTI-UHFFFAOYSA-N
XLogP1.84
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
CID 58710693
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
CID 23519623
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate
CID 18975592
[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate
CID 23287941
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione (CID 525001) is 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione is CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)O[Si](C)(C)C.
What is the InChIKey of 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione?
The InChIKey is GGVBURBTDDKMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3Si/c1-12(23-24(4,5)6)9-7-8-10-20-15(21)13-14(17-11-18(13)2)19(3)16(20)22/h11-12H,7-10H2,1-6H3.
What are the key properties of 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione?
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione has a molecular weight of 352.51 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione is sourced from PubChem (CID 525001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).