8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H20N4O3 — CID 126502264

IUPAC8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILES[2H]C1=NC2C(C(=O)N(CCCC([2H])([2H])C(C)=O)C(=O)N2C)N1C
InChIInChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10-11H,4-7H2,1-3H3/i6D2,8D
InChIKeyMQGNNJQTNFHNHK-OJYSAGIRSA-N
MW283.35 g/mol
LogP0.31
Rot. Bonds5

About 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 126502264) has the molecular formula C13H20N4O3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID126502264
Molecular FormulaC13H20N4O3
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILES[2H]C1=NC2C(C(=O)N(CCCC([2H])([2H])C(C)=O)C(=O)N2C)N1C
InChIInChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10-11H,4-7H2,1-3H3/i6D2,8D
InChIKeyMQGNNJQTNFHNHK-OJYSAGIRSA-N
XLogP0.31
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 126502264) is 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is [2H]C1=NC2C(C(=O)N(CCCC([2H])([2H])C(C)=O)C(=O)N2C)N1C.
What is the InChIKey of 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MQGNNJQTNFHNHK-OJYSAGIRSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10-11H,4-7H2,1-3H3/i6D2,8D.
What are the key properties of 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 283.35 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 126502264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).