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

C22H34N4O2 — CID 46174352

IUPAC1,3-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
SMILES[2H]C([2H])C1([2H])C([2H])([2H])C2([2H])C([2H])([2H])C(C)(c3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)C([2H])([2H])C([2H])(C1([2H])[2H])C2([2H])[2H]
InChIInChI=1S/C22H34N4O2/c1-5-7-25-18-17(19(27)26(8-6-2)21(25)28)23-20(24-18)22(4)12-15-9-14(3)10-16(11-15)13-22/h14-16H,5-13H2,1-4H3,(H,23,24)/i3D2,9D2,10D2,11D2,12D2,13D2,14D,15D,16D
InChIKeyRHVGTYFJVZCTQO-FRXVDBGTSA-N
MW401.63 g/mol
LogP3.81
Rot. Bonds6

About 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

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 (PubChem CID 46174352) has the molecular formula C22H34N4O2 and a molecular weight of 401.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID46174352
Molecular FormulaC22H34N4O2
Molecular Weight401.63 g/mol
Exact Mass401.36
IUPAC Name1,3-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
SMILES[2H]C([2H])C1([2H])C([2H])([2H])C2([2H])C([2H])([2H])C(C)(c3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)C([2H])([2H])C([2H])(C1([2H])[2H])C2([2H])[2H]
InChIInChI=1S/C22H34N4O2/c1-5-7-25-18-17(19(27)26(8-6-2)21(25)28)23-20(24-18)22(4)12-15-9-14(3)10-16(11-15)13-22/h14-16H,5-13H2,1-4H3,(H,23,24)/i3D2,9D2,10D2,11D2,12D2,13D2,14D,15D,16D
InChIKeyRHVGTYFJVZCTQO-FRXVDBGTSA-N
XLogP3.81
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 45278986
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
CID 18767666
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
CID 18767617
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
CID 18767654
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxabicyclo[2.2.2]octane-1-carbaldehyde
CID 18767721
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])C1([2H])C([2H])([2H])C2([2H])C([2H])([2H])C(C)(c3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)C([2H])([2H])C([2H])(C1([2H])[2H])C2([2H])[2H].
What is the InChIKey of 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?
The InChIKey is RHVGTYFJVZCTQO-FRXVDBGTSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-5-7-25-18-17(19(27)26(8-6-2)21(25)28)23-20(24-18)22(4)12-15-9-14(3)10-16(11-15)13-22/h14-16H,5-13H2,1-4H3,(H,23,24)/i3D2,9D2,10D2,11D2,12D2,13D2,14D,15D,16D.
What are the key properties of 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?
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 has a molecular weight of 401.63 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46174352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).