6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate

C15H23N4O4+ — CID 73194774

IUPAC6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C15H23N4O4/c1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22/h9-10,12H,5-8H2,1-4H3/q+1
InChIKeyQAHLTTISMXDEQQ-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.45
Rot. Bonds6

About 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate

6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate (PubChem CID 73194774) has the molecular formula C15H23N4O4+ and a molecular weight of 323.37 g/mol. Its IUPAC name is 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate.

Molecular Properties

Compound Name6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate
PubChem CID73194774
Molecular FormulaC15H23N4O4+
Molecular Weight323.37 g/mol
Exact Mass323.17
IUPAC Name6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C15H23N4O4/c1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22/h9-10,12H,5-8H2,1-4H3/q+1
InChIKeyQAHLTTISMXDEQQ-UHFFFAOYSA-N
XLogP0.45
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-6-(3-methyl-2,6,8-trioxopurin-1-yl)hexan-2-yl] acetate
CID 69748192
[3-Methyl-1-[4-(oxiran-2-yl)butyl]-2,6-dioxo-4,5-dihydropurin-7-yl]methyl 2,2-dimethylpropanoate
CID 9864655
(R)-Lisophylline; CT 1501R; Lisofylline; Lisophylline; ProTec
CID 73415422
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butyl acetate
CID 73503443
butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate
CID 75609020
ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate
CID 77068674
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 77520680
7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione
CID 78178349
1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 137699622

Frequently Asked Questions

What is the IUPAC name of 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate?
The IUPAC name of 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate (CID 73194774) is 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate.
What is the SMILES notation for 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate?
The canonical SMILES for 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate is CC(=O)OC(C)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate?
The InChIKey is QAHLTTISMXDEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N4O4/c1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22/h9-10,12H,5-8H2,1-4H3/q+1.
What are the key properties of 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate?
6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate has a molecular weight of 323.37 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate is sourced from PubChem (CID 73194774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).