3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione

C14H22N4O3 — CID 58172441

IUPAC3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])C([2H])(C)O)c(=O)n2C
InChIInChI=1S/C14H22N4O3/c1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h9,19H,5-8H2,1-4H3/i3D3,7D2,9D
InChIKeyHSXRAROPSPWRRR-NVCMFUFWSA-N
MW300.39 g/mol
LogP0.29
Rot. Bonds6

About 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione

3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione (PubChem CID 58172441) has the molecular formula C14H22N4O3 and a molecular weight of 300.39 g/mol. Its IUPAC name is 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
PubChem CID58172441
Molecular FormulaC14H22N4O3
Molecular Weight300.39 g/mol
Exact Mass300.21
IUPAC Name3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])C([2H])(C)O)c(=O)n2C
InChIInChI=1S/C14H22N4O3/c1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h9,19H,5-8H2,1-4H3/i3D3,7D2,9D
InChIKeyHSXRAROPSPWRRR-NVCMFUFWSA-N
XLogP0.29
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione with MolForge

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Related Compounds

3,8-dimethyl-1-[(5S)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,8-dimethyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-8-methyl-3,7-bis(trideuteriomethyl)purine-2,6-dione;1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7,8-trimethylpurine-2,6-dione;3,7,8-trimethyl-1-[(5S)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]purine-2,6-dione
CID 158470554
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide
CID 89149955
dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate
CID 159654960
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 159843396
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
CID 88854925
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione (CID 58172441) is 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione is [2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])C([2H])(C)O)c(=O)n2C.
What is the InChIKey of 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione?
The InChIKey is HSXRAROPSPWRRR-NVCMFUFWSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h9,19H,5-8H2,1-4H3/i3D3,7D2,9D.
What are the key properties of 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione?
3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione has a molecular weight of 300.39 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 58172441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).