3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione

C18H28N4O3 — CID 15885496

IUPAC3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCC1CO1)c(=O)n2C
InChIInChI=1S/C18H28N4O3/c1-20-13-19-16-15(20)17(23)22(18(24)21(16)2)11-9-7-5-3-4-6-8-10-14-12-25-14/h13-14H,3-12H2,1-2H3
InChIKeyUYMUSANDBGGFGJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.95
Rot. Bonds10

About 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione

3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione (PubChem CID 15885496) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
PubChem CID15885496
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCC1CO1)c(=O)n2C
InChIInChI=1S/C18H28N4O3/c1-20-13-19-16-15(20)17(23)22(18(24)21(16)2)11-9-7-5-3-4-6-8-10-14-12-25-14/h13-14H,3-12H2,1-2H3
InChIKeyUYMUSANDBGGFGJ-UHFFFAOYSA-N
XLogP1.95
TPSA74.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione
CID 15486843
3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid
CID 175025506
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione (CID 15885496) is 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCCCCCCCC1CO1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione?
The InChIKey is UYMUSANDBGGFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-20-13-19-16-15(20)17(23)22(18(24)21(16)2)11-9-7-5-3-4-6-8-10-14-12-25-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione?
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione has a molecular weight of 348.45 g/mol, XLogP of 1.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione is sourced from PubChem (CID 15885496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).