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

C20H28N4O2 — CID 45278746

IUPAC7-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
SMILES[2H]n1c(C23C([2H])([2H])C4([2H])C([2H])([2H])C([2H])(C([2H])([2H])C2([2H])C4([2H])[2H])C3([2H])[2H])nc2c1c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)n2C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
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)/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D,13D,14D/hD
InChIKeyPJBFVWGQFLYWCB-SWLAQQKSSA-N
MW384.64 g/mol
LogP2.78
Rot. Bonds7

About 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

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 (PubChem CID 45278746) has the molecular formula C20H28N4O2 and a molecular weight of 384.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID45278746
Molecular FormulaC20H28N4O2
Molecular Weight384.64 g/mol
Exact Mass384.40
IUPAC Name7-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
SMILES[2H]n1c(C23C([2H])([2H])C4([2H])C([2H])([2H])C([2H])(C([2H])([2H])C2([2H])C4([2H])[2H])C3([2H])[2H])nc2c1c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)n2C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
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)/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D,13D,14D/hD
InChIKeyPJBFVWGQFLYWCB-SWLAQQKSSA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.64
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
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
1,3-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
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
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-(1,1-dideuteriopropyl)-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
CID 45278986
3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)adamantane-1-carboxylic acid
CID 18767666
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
(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-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465104
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]n1c(C23C([2H])([2H])C4([2H])C([2H])([2H])C([2H])(C([2H])([2H])C2([2H])C4([2H])[2H])C3([2H])[2H])nc2c1c(=O)n(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(=O)n2C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is PJBFVWGQFLYWCB-SWLAQQKSSA-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)/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D,13D,14D/hD.
What are the key properties of 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?
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 has a molecular weight of 384.64 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45278746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).