3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C14H21N3O3 — CID 51035591

IUPAC3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILES[2H]C([2H])([2H])c1c[nH]c2c1c(=O)n(CCCC([2H])([2H])C([2H])(O)C([2H])([2H])[2H])c(=O)n2C
InChIInChI=1S/C14H21N3O3/c1-9-8-15-12-11(9)13(19)17(14(20)16(12)3)7-5-4-6-10(2)18/h8,10,15,18H,4-7H2,1-3H3/i1D3,2D3,6D2,10D
InChIKeyIOOWZXGEARRRJX-YWOMKFNCSA-N
MW288.39 g/mol
LogP0.89
Rot. Bonds7

About 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 51035591) has the molecular formula C14H21N3O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID51035591
Molecular FormulaC14H21N3O3
Molecular Weight288.39 g/mol
Exact Mass288.21
IUPAC Name3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILES[2H]C([2H])([2H])c1c[nH]c2c1c(=O)n(CCCC([2H])([2H])C([2H])(O)C([2H])([2H])[2H])c(=O)n2C
InChIInChI=1S/C14H21N3O3/c1-9-8-15-12-11(9)13(19)17(14(20)16(12)3)7-5-4-6-10(2)18/h8,10,15,18H,4-7H2,1-3H3/i1D3,2D3,6D2,10D
InChIKeyIOOWZXGEARRRJX-YWOMKFNCSA-N
XLogP0.89
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51037048
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
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
3,8-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
6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51036283
3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 58172441
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
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
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
8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5,5-difluorohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 51000827
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1,3-dimethyl-6-(2-methylpropyl)-5-sulfanylidene-8H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 18585419

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is [2H]C([2H])([2H])c1c[nH]c2c1c(=O)n(CCCC([2H])([2H])C([2H])(O)C([2H])([2H])[2H])c(=O)n2C.
What is the InChIKey of 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IOOWZXGEARRRJX-YWOMKFNCSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-8-15-12-11(9)13(19)17(14(20)16(12)3)7-5-4-6-10(2)18/h8,10,15,18H,4-7H2,1-3H3/i1D3,2D3,6D2,10D.
What are the key properties of 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 288.39 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 51035591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).