3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione

C19H24N8O5 — CID 70053798

IUPAC3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione
SMILESCC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C13H18N4O3.C6H6N4O2/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-5(11)3-4(8-2-7-3)9-6(10)12/h8H,4-7H2,1-3H3;2H,1H3,(H,7,8)(H,9,12)
InChIKeyAITGJJDEYYQFTJ-UHFFFAOYSA-N
MW444.45 g/mol
LogP-0.86
Rot. Bonds5

About 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione

3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione (PubChem CID 70053798) has the molecular formula C19H24N8O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione
PubChem CID70053798
Molecular FormulaC19H24N8O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione
SMILESCC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C13H18N4O3.C6H6N4O2/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-5(11)3-4(8-2-7-3)9-6(10)12/h8H,4-7H2,1-3H3;2H,1H3,(H,7,8)(H,9,12)
InChIKeyAITGJJDEYYQFTJ-UHFFFAOYSA-N
XLogP-0.86
TPSA162.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione (CID 70053798) is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione is CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)[nH]c2nc[nH]c2c1=O.
What is the InChIKey of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione?
The InChIKey is AITGJJDEYYQFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.C6H6N4O2/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-5(11)3-4(8-2-7-3)9-6(10)12/h8H,4-7H2,1-3H3;2H,1H3,(H,7,8)(H,9,12).
What are the key properties of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione?
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione has a molecular weight of 444.45 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 70053798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).