1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)

C54H66N24O12Y16-6 — CID 160652757

About 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)

1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium) (PubChem CID 160652757) has the molecular formula C54H66N24O12Y16-6 and a molecular weight of 2681.87 g/mol. Its IUPAC name is 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium).

Molecular Properties

• Compound Name: 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)
• PubChem CID: 160652757
• Molecular Formula: C54H66N24O12Y16-6
• Molecular Weight: 2681.87 g/mol
• Exact Mass: 2681.13
• IUPAC Name: 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)
• SMILES: [2H]C([2H])(C)n1c(=O)c2c(ncn2C)n([CH2-])c1=O.[2H]C([2H])(C)n1c(=O)c2c(ncn2[CH2-])n(C)c1=O.[2H]C([2H])([2H])n1c(=O)n(CC)c(=O)c2c1ncn2[CH2-].[2H]C([2H])([2H])n1c(=O)n([CH-]C)c(=O)c2c1ncn2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CC)c(=O)n2[CH2-].[2H]C([2H])([2H])n1cnc2c1c(=O)n([CH-]C)c(=O)n2C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/6C9H11N4O2.16Y/c6*1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15;;;;;;;;;;;;;;;;/h2*4-5H,1-3H3;2*5H,3-4H2,1-2H3;2*5H,2,4H2,1,3H3;;;;;;;;;;;;;;;;/q6*-1;;;;;;;;;;;;;;;;/i3D3;2D3;4D2;2D3;4D2;3D3
• InChIKey: ORWYRHWHZGFYFE-MVTHMJOFSA-N
• XLogP: -2.89
• TPSA: 370.92 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2681.87
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)?

The IUPAC name of 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium) (CID 160652757) is 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium).

What is the SMILES notation for 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)?

The canonical SMILES for 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium) is [2H]C([2H])(C)n1c(=O)c2c(ncn2C)n([CH2-])c1=O.[2H]C([2H])(C)n1c(=O)c2c(ncn2[CH2-])n(C)c1=O.[2H]C([2H])([2H])n1c(=O)n(CC)c(=O)c2c1ncn2[CH2-].[2H]C([2H])([2H])n1c(=O)n([CH-]C)c(=O)c2c1ncn2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CC)c(=O)n2[CH2-].[2H]C([2H])([2H])n1cnc2c1c(=O)n([CH-]C)c(=O)n2C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)?

The InChIKey is ORWYRHWHZGFYFE-MVTHMJOFSA-N. The full InChI is InChI=1S/6C9H11N4O2.16Y/c6*1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15;;;;;;;;;;;;;;;;/h2*4-5H,1-3H3;2*5H,3-4H2,1-2H3;2*5H,2,4H2,1,3H3;;;;;;;;;;;;;;;;/q6*-1;;;;;;;;;;;;;;;;/i3D3;2D3;4D2;2D3;4D2;3D3;;;;;;;;;;;;;;;;.

What are the key properties of 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium)?

1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium) has a molecular weight of 2681.87 g/mol, XLogP of -2.89, 10 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dideuterioethyl)-3-methanidyl-7-methylpurine-2,6-dione;1-(1,1-dideuterioethyl)-7-methanidyl-3-methylpurine-2,6-dione;1-ethyl-3-methanidyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methanidyl-3-(trideuteriomethyl)purine-2,6-dione;1-ethyl-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-ethyl-7-methyl-3-(trideuteriomethyl)purine-2,6-dione;hexadecakis(yttrium) is sourced from PubChem (CID 160652757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).