1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione

C17H26N4O2 — CID 22861485

IUPAC1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(C)=CCC[C@H](C)CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C17H26N4O2/c1-12(2)7-6-8-13(3)9-10-21-16(22)14-15(18-11-19(14)4)20(5)17(21)23/h7,11,13H,6,8-10H2,1-5H3/t13-/m0/s1
InChIKeyGLSQZRIALOVKTP-ZDUSSCGKSA-N
MW318.42 g/mol
LogP2.21
Rot. Bonds6

About 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione

1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 22861485) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione
PubChem CID22861485
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(C)=CCC[C@H](C)CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C17H26N4O2/c1-12(2)7-6-8-13(3)9-10-21-16(22)14-15(18-11-19(14)4)20(5)17(21)23/h7,11,13H,6,8-10H2,1-5H3/t13-/m0/s1
InChIKeyGLSQZRIALOVKTP-ZDUSSCGKSA-N
XLogP2.21
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-(3,7-dimethyloct-6-enyl)-3,7-dimethylpurine-2,6-dione
CID 23295856
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione
CID 22941883
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione (CID 22861485) is 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione is CC(C)=CCC[C@H](C)CCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is GLSQZRIALOVKTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12(2)7-6-8-13(3)9-10-21-16(22)14-15(18-11-19(14)4)20(5)17(21)23/h7,11,13H,6,8-10H2,1-5H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione?
1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 318.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 22861485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).