2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid

C23H36N4O4 — CID 46174289

IUPAC2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid
SMILES[2H]C([2H])C([2H])([2H])C1(C([2H])([2H])C([2H])([2H])C(=O)O)C([2H])([2H])C([2H])([2H])C(C)(c2nc3c([nH]2)c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)n3CC([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C23H36N4O4/c1-5-14-26-18-17(19(30)27(15-6-2)21(26)31)24-20(25-18)22(4)10-12-23(7-3,13-11-22)9-8-16(28)29/h5-15H2,1-4H3,(H,24,25)(H,28,29)/i1D3,2D3,3D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,15D2
InChIKeyYVNQAKSPAMBUMF-MFXUWRCUSA-N
MW460.74 g/mol
LogP3.80
Rot. Bonds12

About 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid

2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid (PubChem CID 46174289) has the molecular formula C23H36N4O4 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid
PubChem CID46174289
Molecular FormulaC23H36N4O4
Molecular Weight460.74 g/mol
Exact Mass460.45
IUPAC Name2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid
SMILES[2H]C([2H])C([2H])([2H])C1(C([2H])([2H])C([2H])([2H])C(=O)O)C([2H])([2H])C([2H])([2H])C(C)(c2nc3c([nH]2)c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)n3CC([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C23H36N4O4/c1-5-14-26-18-17(19(30)27(15-6-2)21(26)31)24-20(25-18)22(4)10-12-23(7-3,13-11-22)9-8-16(28)29/h5-15H2,1-4H3,(H,24,25)(H,28,29)/i1D3,2D3,3D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,15D2
InChIKeyYVNQAKSPAMBUMF-MFXUWRCUSA-N
XLogP3.80
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.74
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid with MolForge

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Related Compounds

2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(3,3,3-trideuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid
CID 46175051
1,3-bis(1,1,2,2-tetradeuteriopropyl)-8-[1,2,2,4,4,5,6,6,7,8,8,9,9-tridecadeuterio-7-(dideuteriomethyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-7H-purine-2,6-dione
CID 46174531
7-deuterio-1,3-bis(1,1,2,2,3,3,3-heptadeuteriopropyl)-8-(1,2,2,4,4,5,6,6,7,8,8,9,9-tridecadeuterio-3-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione
CID 45278746
1,3-dipropyl-8-[1,2,2,4,4,5,6,6,7,8,8,9,9-tridecadeuterio-7-(dideuteriomethyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-7H-purine-2,6-dione
CID 46174352
1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 45278986
1-(1,1-dideuteriopropyl)-3-propyl-8-(1,2,2,4,4,5,6,6,7,8,8,9,9-tridecadeuterio-3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 45278908
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxo-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 139949537
(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid
CID 20600670
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
CID 18767666

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid?
The IUPAC name of 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid (CID 46174289) is 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid?
The canonical SMILES for 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid is [2H]C([2H])C([2H])([2H])C1(C([2H])([2H])C([2H])([2H])C(=O)O)C([2H])([2H])C([2H])([2H])C(C)(c2nc3c([nH]2)c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)n3CC([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid?
The InChIKey is YVNQAKSPAMBUMF-MFXUWRCUSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-5-14-26-18-17(19(30)27(15-6-2)21(26)31)24-20(25-18)22(4)10-12-23(7-3,13-11-22)9-8-16(28)29/h5-15H2,1-4H3,(H,24,25)(H,28,29)/i1D3,2D3,3D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,15D2.
What are the key properties of 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid?
2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid has a molecular weight of 460.74 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetradeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dioxo-3-(2,2,3,3,3-pentadeuteriopropyl)-7H-purin-8-yl]-4-methyl-1-(1,1,2,2-tetradeuterioethyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 46174289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).