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

C70H110N20O15 — CID 158470554

IUPAC3,8-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
SMILES[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C([2H])([2H])[2H])n(C)c1=O.[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O.[2H]C([2H])([2H])[C@]([2H])(O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O.[2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])[C@@]([2H])(O)C([2H])([2H])[2H])c(=O)n2C.[2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])[C@]([2H])(O)C([2H])([2H])[2H])c(=O)n2C([2H])([2H])[2H]
InChIInChI=1S/5C14H22N4O3/c5*1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h5*9,19H,5-8H2,1-4H3/t5*9-/m10000/s1/i1D3,3D3,4D3,7D2,9D;1D3,3D3,7D2,9D;1D3,7D2,9D;1D3,3D3,7D2;1D3,7D2
InChIKeyHGHJBAPLTQXPIU-CPOMMZGXSA-N
MW1512.02 g/mol
LogP1.47
Rot. Bonds34

About 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

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 (PubChem CID 158470554) has the molecular formula C70H110N20O15 and a molecular weight of 1512.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,8-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
PubChem CID158470554
Molecular FormulaC70H110N20O15
Molecular Weight1512.02 g/mol
Exact Mass1511.10
IUPAC Name3,8-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
SMILES[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C([2H])([2H])[2H])n(C)c1=O.[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O.[2H]C([2H])([2H])[C@]([2H])(O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O.[2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])[C@@]([2H])(O)C([2H])([2H])[2H])c(=O)n2C.[2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])[C@]([2H])(O)C([2H])([2H])[2H])c(=O)n2C([2H])([2H])[2H]
InChIInChI=1S/5C14H22N4O3/c5*1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h5*9,19H,5-8H2,1-4H3/t5*9-/m10000/s1/i1D3,3D3,4D3,7D2,9D;1D3,3D3,7D2,9D;1D3,7D2,9D;1D3,3D3,7D2;1D3,7D2
InChIKeyHGHJBAPLTQXPIU-CPOMMZGXSA-N
XLogP1.47
TPSA410.25 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001512.02
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 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 with MolForge

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Related Compounds

3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 58172441
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
3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51035591
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
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-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
6-deuterio-5,7-dimethyl-3-(5,6,6,6-tetradeuterio-5-hydroxyhexyl)-1-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51036011
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C([2H])([2H])[2H])n(C)c1=O.[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O.[2H]C([2H])([2H])[C@]([2H])(O)C([2H])([2H])CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O.[2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])[C@@]([2H])(O)C([2H])([2H])[2H])c(=O)n2C.[2H]C([2H])([2H])n1c(C)nc2c1c(=O)n(CCCC([2H])([2H])[C@]([2H])(O)C([2H])([2H])[2H])c(=O)n2C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is HGHJBAPLTQXPIU-CPOMMZGXSA-N. The full InChI is InChI=1S/5C14H22N4O3/c5*1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h5*9,19H,5-8H2,1-4H3/t5*9-/m10000/s1/i1D3,3D3,4D3,7D2,9D;1D3,3D3,7D2,9D;1D3,7D2,9D;1D3,3D3,7D2;1D3,7D2.
What are the key properties of 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?
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 has a molecular weight of 1512.02 g/mol, XLogP of 1.47, 34 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158470554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).