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

C14H21N4O4+ — CID 75609020

IUPACbutyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate
SMILESCCCCOC(=O)CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C14H21N4O4/c1-4-5-8-22-10(19)6-7-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9,11H,4-8H2,1-3H3/q+1
InChIKeyDYNQWXGKRRPBRP-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.07
Rot. Bonds6

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

butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate (PubChem CID 75609020) has the molecular formula C14H21N4O4+ and a molecular weight of 309.35 g/mol. Its IUPAC name is butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate
PubChem CID75609020
Molecular FormulaC14H21N4O4+
Molecular Weight309.35 g/mol
Exact Mass309.16
IUPAC Namebutyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate
SMILESCCCCOC(=O)CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C14H21N4O4/c1-4-5-8-22-10(19)6-7-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9,11H,4-8H2,1-3H3/q+1
InChIKeyDYNQWXGKRRPBRP-UHFFFAOYSA-N
XLogP0.07
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.07
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 butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
CID 72732235
6-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)hexan-2-yl acetate
CID 73194774
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butyl acetate
CID 73503443
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 74085567
7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74441112
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846
methyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443931
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74580090
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide
CID 74598387
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74730845

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate?
The IUPAC name of butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate (CID 75609020) is butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate.
What is the SMILES notation for butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate?
The canonical SMILES for butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate is CCCCOC(=O)CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate?
The InChIKey is DYNQWXGKRRPBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N4O4/c1-4-5-8-22-10(19)6-7-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9,11H,4-8H2,1-3H3/q+1.
What are the key properties of butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate?
butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate has a molecular weight of 309.35 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate is sourced from PubChem (CID 75609020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).