6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione

C15H23N3O3 — CID 51036283

IUPAC6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILES[2H]c1c(C([2H])([2H])[2H])c2c(=O)n(CCCCC(O)C([2H])([2H])[2H])c(=O)n(C([2H])([2H])[2H])c2n1C([2H])([2H])[2H]
InChIInChI=1S/C15H23N3O3/c1-10-9-16(3)13-12(10)14(20)18(15(21)17(13)4)8-6-5-7-11(2)19/h9,11,19H,5-8H2,1-4H3/i1D3,2D3,3D3,4D3,9D
InChIKeyBWNWXLMMNRIIFA-WICGFYCXSA-N
MW306.45 g/mol
LogP0.90
Rot. Bonds9

About 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione

6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 51036283) has the molecular formula C15H23N3O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID51036283
Molecular FormulaC15H23N3O3
Molecular Weight306.45 g/mol
Exact Mass306.26
IUPAC Name6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILES[2H]c1c(C([2H])([2H])[2H])c2c(=O)n(CCCCC(O)C([2H])([2H])[2H])c(=O)n(C([2H])([2H])[2H])c2n1C([2H])([2H])[2H]
InChIInChI=1S/C15H23N3O3/c1-10-9-16(3)13-12(10)14(20)18(15(21)17(13)4)8-6-5-7-11(2)19/h9,11,19H,5-8H2,1-4H3/i1D3,2D3,3D3,4D3,9D
InChIKeyBWNWXLMMNRIIFA-WICGFYCXSA-N
XLogP0.90
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
6-deuterio-7-methyl-1,5-bis(trideuteriomethyl)-3-(6,6,6-trideuterio-5-oxohexyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51037885
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
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-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
6-(5-hydroxyhexyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
CID 23516891
8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 51000827
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
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

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 51036283) is 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione is [2H]c1c(C([2H])([2H])[2H])c2c(=O)n(CCCCC(O)C([2H])([2H])[2H])c(=O)n(C([2H])([2H])[2H])c2n1C([2H])([2H])[2H].
What is the InChIKey of 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BWNWXLMMNRIIFA-WICGFYCXSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10-9-16(3)13-12(10)14(20)18(15(21)17(13)4)8-6-5-7-11(2)19/h9,11,19H,5-8H2,1-4H3/i1D3,2D3,3D3,4D3,9D.
What are the key properties of 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 306.45 g/mol, XLogP of 0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 51036283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).