3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione

C13H20N4O3 — CID 56929552

IUPAC3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])[C@@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C([2H])([2H])[2H])n(C)c1=O
InChIInChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1/i1D3,2D3,6D2
InChIKeyNSMXQKNUPPXBRG-CGKLHXDESA-N
MW288.38 g/mol
LogP-0.02
Rot. Bonds7

About 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione

3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione (PubChem CID 56929552) has the molecular formula C13H20N4O3 and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
PubChem CID56929552
Molecular FormulaC13H20N4O3
Molecular Weight288.38 g/mol
Exact Mass288.20
IUPAC Name3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])[C@@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C([2H])([2H])[2H])n(C)c1=O
InChIInChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1/i1D3,2D3,6D2
InChIKeyNSMXQKNUPPXBRG-CGKLHXDESA-N
XLogP-0.02
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione with MolForge

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Related Compounds

1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
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
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
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
1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 111108127
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
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
3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 58172441

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione (CID 56929552) is 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione is [2H]C([2H])([2H])[C@@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C([2H])([2H])[2H])n(C)c1=O.
What is the InChIKey of 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione?
The InChIKey is NSMXQKNUPPXBRG-CGKLHXDESA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1/i1D3,2D3,6D2.
What are the key properties of 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione?
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione has a molecular weight of 288.38 g/mol, XLogP of -0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 56929552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).