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

C20H28N4O2 — CID 45278908

IUPAC1-(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
SMILES[2H]C([2H])(CC)n1c(=O)c2[nH]c(C34C([2H])([2H])C5([2H])C([2H])([2H])C([2H])(C([2H])([2H])C3([2H])C5([2H])[2H])C4([2H])[2H])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)/i6D2,7D2,8D2,9D2,10D2,11D2,12D,13D,14D
InChIKeyPJBFVWGQFLYWCB-ORIKSNFESA-N
MW371.56 g/mol
LogP2.78
Rot. Bonds5

About 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

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 (PubChem CID 45278908) has the molecular formula C20H28N4O2 and a molecular weight of 371.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID45278908
Molecular FormulaC20H28N4O2
Molecular Weight371.56 g/mol
Exact Mass371.32
IUPAC Name1-(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
SMILES[2H]C([2H])(CC)n1c(=O)c2[nH]c(C34C([2H])([2H])C5([2H])C([2H])([2H])C([2H])(C([2H])([2H])C3([2H])C5([2H])[2H])C4([2H])[2H])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)/i6D2,7D2,8D2,9D2,10D2,11D2,12D,13D,14D
InChIKeyPJBFVWGQFLYWCB-ORIKSNFESA-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 ≤ 500371.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 45278986
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
1,3-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
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
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
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
CID 18767666
(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
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(CC)n1c(=O)c2[nH]c(C34C([2H])([2H])C5([2H])C([2H])([2H])C([2H])(C([2H])([2H])C3([2H])C5([2H])[2H])C4([2H])[2H])nc2n(CCC)c1=O.
What is the InChIKey of 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?
The InChIKey is PJBFVWGQFLYWCB-ORIKSNFESA-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)/i6D2,7D2,8D2,9D2,10D2,11D2,12D,13D,14D.
What are the key properties of 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?
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 has a molecular weight of 371.56 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-(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 is sourced from PubChem (CID 45278908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).