8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione

C8H10N4O2 — CID 45280486

IUPAC8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]Cn1c(=O)c2c(nc([2H])n2C[2H])n(C([2H])([2H])[2H])c1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D,2D3,3D,4D
InChIKeyRYYVLZVUVIJVGH-SPDFDVHRSA-N
MW200.23 g/mol
LogP-1.03
Rot. Bonds3

About 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione

8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione (PubChem CID 45280486) has the molecular formula C8H10N4O2 and a molecular weight of 200.23 g/mol. Its IUPAC name is 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione
PubChem CID45280486
Molecular FormulaC8H10N4O2
Molecular Weight200.23 g/mol
Exact Mass200.12
IUPAC Name8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione
SMILES[2H]Cn1c(=O)c2c(nc([2H])n2C[2H])n(C([2H])([2H])[2H])c1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D,2D3,3D,4D
InChIKeyRYYVLZVUVIJVGH-SPDFDVHRSA-N
XLogP-1.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-deuterio-3-(dideuteriomethyl)-1-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 45280425
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
8-deuterio-1-ethyl-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 158385905
8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
8-deuterio-1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280656
8-deuterio-1-(1,1-dideuterioethyl)-3,7-dimethylpurine-2,6-dione;8-deuterio-1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 158961178
1,3,7-trimethylpurine-2,6-dione
CID 131953138
8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280708
8-deuterio-1-(dideuteriomethyl)-3-(trideuteriomethyl)-7H-purine-2,6-dione
CID 71772431
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
CID 121306030
7-methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl)-3-(trideuteriomethyl)purine-2,6-dione
CID 71815282

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione (CID 45280486) is 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione is [2H]Cn1c(=O)c2c(nc([2H])n2C[2H])n(C([2H])([2H])[2H])c1=O.
What is the InChIKey of 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione?
The InChIKey is RYYVLZVUVIJVGH-SPDFDVHRSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D,2D3,3D,4D.
What are the key properties of 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione?
8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione has a molecular weight of 200.23 g/mol, XLogP of -1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 45280486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).