1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

C20H28N4O2 — CID 45278986

IUPAC1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
SMILES[2H]C([2H])(CC)n1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/i6D2
InChIKeyPJBFVWGQFLYWCB-NCYHJHSESA-N
MW358.48 g/mol
LogP2.78
Rot. Bonds5

About 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione (PubChem CID 45278986) has the molecular formula C20H28N4O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
PubChem CID45278986
Molecular FormulaC20H28N4O2
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
SMILES[2H]C([2H])(CC)n1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/i6D2
InChIKeyPJBFVWGQFLYWCB-NCYHJHSESA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
CID 18767666
4-[[6-oxo-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-yl]oxy]benzoic acid
CID 67195298
2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one
CID 70655938
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
3-(3-morpholin-4-ylpropyl)-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 21258163
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
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurine-2,6-dione
CID 21258156
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
CID 18767617
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The IUPAC name of 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione (CID 45278986) is 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione is [2H]C([2H])(CC)n1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O.
What is the InChIKey of 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The InChIKey is PJBFVWGQFLYWCB-NCYHJHSESA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/i6D2.
What are the key properties of 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione has a molecular weight of 358.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione is sourced from PubChem (CID 45278986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).