8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate

C17H26N4O4 — CID 155689674

IUPAC8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
SMILESCC(=O)OCCCCCCCCn1c(C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H26N4O4/c1-12-18-15-14(16(23)19-17(24)20(15)3)21(12)10-8-6-4-5-7-9-11-25-13(2)22/h4-11H2,1-3H3,(H,19,23,24)
InChIKeyJGXUGOQQWQOEFS-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.64
Rot. Bonds9

About 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate

8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate (PubChem CID 155689674) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate.

Molecular Properties

Compound Name8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
PubChem CID155689674
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
SMILESCC(=O)OCCCCCCCCn1c(C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H26N4O4/c1-12-18-15-14(16(23)19-17(24)20(15)3)21(12)10-8-6-4-5-7-9-11-25-13(2)22/h4-11H2,1-3H3,(H,19,23,24)
InChIKeyJGXUGOQQWQOEFS-UHFFFAOYSA-N
XLogP1.64
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate
CID 155689667
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium
CID 164781924
11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid
CID 164781911
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
CID 146020984
8-amino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 787610

Frequently Asked Questions

What is the IUPAC name of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate?
The IUPAC name of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate (CID 155689674) is 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate.
What is the SMILES notation for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate?
The canonical SMILES for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate is CC(=O)OCCCCCCCCn1c(C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate?
The InChIKey is JGXUGOQQWQOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-12-18-15-14(16(23)19-17(24)20(15)3)21(12)10-8-6-4-5-7-9-11-25-13(2)22/h4-11H2,1-3H3,(H,19,23,24).
What are the key properties of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate?
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate has a molecular weight of 350.42 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate is sourced from PubChem (CID 155689674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).