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

C11H15N4O4+ — CID 77068680

IUPACethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C11H15N4O4/c1-4-19-7(16)5-15-10(17)8-9(12-6-13(8)2)14(3)11(15)18/h6,8H,4-5H2,1-3H3/q+1
InChIKeyMVRYRYSTEDTWDA-UHFFFAOYSA-N
MW267.26 g/mol
LogP-1.11
Rot. Bonds3

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

ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate (PubChem CID 77068680) has the molecular formula C11H15N4O4+ and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate
PubChem CID77068680
Molecular FormulaC11H15N4O4+
Molecular Weight267.26 g/mol
Exact Mass267.11
IUPAC Nameethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C11H15N4O4/c1-4-19-7(16)5-15-10(17)8-9(12-6-13(8)2)14(3)11(15)18/h6,8H,4-5H2,1-3H3/q+1
InChIKeyMVRYRYSTEDTWDA-UHFFFAOYSA-N
XLogP-1.11
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-1.11
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

methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
Ethyl 2-[[1-[2-(dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetate
CID 140537499
Ethyl 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate
CID 140537500
Ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate
CID 140537501
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
CID 72732235
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
Ethyl 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetate
CID 73328000
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butyl acetate
CID 73503443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate (CID 77068680) is ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate is CCOC(=O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate?
The InChIKey is MVRYRYSTEDTWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4O4/c1-4-19-7(16)5-15-10(17)8-9(12-6-13(8)2)14(3)11(15)18/h6,8H,4-5H2,1-3H3/q+1.
What are the key properties of ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate?
ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate has a molecular weight of 267.26 g/mol, XLogP of -1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate is sourced from PubChem (CID 77068680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).