1,3-dimethyl-7-octanoylpurine-2,6-dione

C15H22N4O3 — CID 21485955

IUPAC1,3-dimethyl-7-octanoylpurine-2,6-dione
SMILESCCCCCCCC(=O)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H22N4O3/c1-4-5-6-7-8-9-11(20)19-10-16-13-12(19)14(21)18(3)15(22)17(13)2/h10H,4-9H2,1-3H3
InChIKeyJPDZWYPFGAIDMC-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.43
Rot. Bonds6

About 1,3-dimethyl-7-octanoylpurine-2,6-dione

1,3-dimethyl-7-octanoylpurine-2,6-dione (PubChem CID 21485955) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-octanoylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-octanoylpurine-2,6-dione
PubChem CID21485955
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1,3-dimethyl-7-octanoylpurine-2,6-dione
SMILESCCCCCCCC(=O)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H22N4O3/c1-4-5-6-7-8-9-11(20)19-10-16-13-12(19)14(21)18(3)15(22)17(13)2/h10H,4-9H2,1-3H3
InChIKeyJPDZWYPFGAIDMC-UHFFFAOYSA-N
XLogP1.43
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[hexyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
CID 146403548
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione
CID 131844359
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate
CID 3771583
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-octanoylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-octanoylpurine-2,6-dione (CID 21485955) is 1,3-dimethyl-7-octanoylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-octanoylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-octanoylpurine-2,6-dione is CCCCCCCC(=O)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-octanoylpurine-2,6-dione?
The InChIKey is JPDZWYPFGAIDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-4-5-6-7-8-9-11(20)19-10-16-13-12(19)14(21)18(3)15(22)17(13)2/h10H,4-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-octanoylpurine-2,6-dione?
1,3-dimethyl-7-octanoylpurine-2,6-dione has a molecular weight of 306.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-octanoylpurine-2,6-dione is sourced from PubChem (CID 21485955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).