8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

C10H14N4O2 — CID 90843454

IUPAC8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILES[2H]c1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/i5D
InChIKeyAPIXJSLKIYYUKG-UICOGKGYSA-N
MW223.25 g/mol
LogP0.08
Rot. Bonds2

About 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 90843454) has the molecular formula C10H14N4O2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID90843454
Molecular FormulaC10H14N4O2
Molecular Weight223.25 g/mol
Exact Mass223.12
IUPAC Name8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILES[2H]c1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/i5D
InChIKeyAPIXJSLKIYYUKG-UICOGKGYSA-N
XLogP0.08
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione with MolForge

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Related Compounds

methanamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 70150646
8-deuterio-1-methyl-3-(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280708
3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
CID 59980723
8-deuterio-1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
CID 45280656
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
8-deuterio-1-(dideuteriomethyl)-3-(trideuteriomethyl)-7H-purine-2,6-dione
CID 71772431
sodium;hydride;8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 173252917
7-(1-ethoxyethyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 23455241
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 90843454) is 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is [2H]c1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C.
What is the InChIKey of 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is APIXJSLKIYYUKG-UICOGKGYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/i5D.
What are the key properties of 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 223.25 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 90843454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).