7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione

C8H10N4O2 — CID 13001301

IUPAC7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])n1c(=O)c2c(ncn2C)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/i2D3,3D3
InChIKeyRYYVLZVUVIJVGH-XERRXZQWSA-N
MW200.23 g/mol
LogP-1.03
Rot. Bonds2

About 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione

7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione (PubChem CID 13001301) has the molecular formula C8H10N4O2 and a molecular weight of 200.23 g/mol. Its IUPAC name is 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
PubChem CID13001301
Molecular FormulaC8H10N4O2
Molecular Weight200.23 g/mol
Exact Mass200.12
IUPAC Name7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
SMILES[2H]C([2H])([2H])n1c(=O)c2c(ncn2C)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/i2D3,3D3
InChIKeyRYYVLZVUVIJVGH-XERRXZQWSA-N
XLogP-1.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
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

1,3,7-trimethylpurine-2,6-dione
CID 131953138
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
8-deuterio-1,7-bis(deuteriomethyl)-3-(trideuteriomethyl)purine-2,6-dione
CID 45280486
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
3-amino-1,7-dimethylpurine-2,6-dione
CID 14612981
1,3,7-trimethyl-2-sulfanylidenepurin-6-one
CID 23269076
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
8-deuterio-3-(dideuteriomethyl)-1-methyl-7-(trideuteriomethyl)purine-2,6-dione
CID 45280425

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione?
The IUPAC name of 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione (CID 13001301) is 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione.
What is the SMILES notation for 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione?
The canonical SMILES for 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione is [2H]C([2H])([2H])n1c(=O)c2c(ncn2C)n(C([2H])([2H])[2H])c1=O.
What is the InChIKey of 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione?
The InChIKey is RYYVLZVUVIJVGH-XERRXZQWSA-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/i2D3,3D3.
What are the key properties of 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione?
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione has a molecular weight of 200.23 g/mol, XLogP of -1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione is sourced from PubChem (CID 13001301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).