ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate

C13H19N4O4+ — CID 77068674

IUPACethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H19N4O4/c1-4-21-9(18)6-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10H,4-7H2,1-3H3/q+1
InChIKeyHPNDTEDIHVMZDK-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.32
Rot. Bonds5

About ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate

ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate (PubChem CID 77068674) has the molecular formula C13H19N4O4+ and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate
PubChem CID77068674
Molecular FormulaC13H19N4O4+
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Nameethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H19N4O4/c1-4-21-9(18)6-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10H,4-7H2,1-3H3/q+1
InChIKeyHPNDTEDIHVMZDK-UHFFFAOYSA-N
XLogP-0.32
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
CID 74691330
ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate
CID 75118179
butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate
CID 75609020
ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
CID 76845752
ethyl 4-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
CID 76845753
ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate
CID 77068680
4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoic acid
CID 78169596
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 78203211
ethyl 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 78203588
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 78204538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate?
The IUPAC name of ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate (CID 77068674) is ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate?
The canonical SMILES for ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate is CCOC(=O)CCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate?
The InChIKey is HPNDTEDIHVMZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4O4/c1-4-21-9(18)6-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10H,4-7H2,1-3H3/q+1.
What are the key properties of ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate?
ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate has a molecular weight of 295.32 g/mol, XLogP of -0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate is sourced from PubChem (CID 77068674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).