3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

C28H36N12O7 — CID 69293354

IUPAC3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H18N4O3.C8H10N4O2.C7H8N4O2/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h8H,4-7H2,1-3H3;4H,1-3H3;3H,1-2H3,(H,8,9)
InChIKeyOESBRIVJVMVRQJ-UHFFFAOYSA-N
MW652.67 g/mol
LogP-1.88
Rot. Bonds5

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

3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 69293354) has the molecular formula C28H36N12O7 and a molecular weight of 652.67 g/mol. Its IUPAC name is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
PubChem CID69293354
Molecular FormulaC28H36N12O7
Molecular Weight652.67 g/mol
Exact Mass652.28
IUPAC Name3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H18N4O3.C8H10N4O2.C7H8N4O2/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h8H,4-7H2,1-3H3;4H,1-3H3;3H,1-2H3,(H,8,9)
InChIKeyOESBRIVJVMVRQJ-UHFFFAOYSA-N
XLogP-1.88
TPSA213.39 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione
CID 70053798
1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
CID 91989751
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde
CID 145237806
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 159843396
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (CID 69293354) is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is OESBRIVJVMVRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.C8H10N4O2.C7H8N4O2/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h8H,4-7H2,1-3H3;4H,1-3H3;3H,1-2H3,(H,8,9).
What are the key properties of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 652.67 g/mol, XLogP of -1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 69293354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).