2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid

C11H15N5O4 — CID 27370820

IUPAC2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
SMILESCCn1c(NCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H15N5O4/c1-4-16-7-8(13-10(16)12-5-6(17)18)14(2)11(20)15(3)9(7)19/h4-5H2,1-3H3,(H,12,13)(H,17,18)
InChIKeyUFMNZYLZHVOGDM-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.05
Rot. Bonds4

About 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid

2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid (PubChem CID 27370820) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
PubChem CID27370820
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
SMILESCCn1c(NCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H15N5O4/c1-4-16-7-8(13-10(16)12-5-6(17)18)14(2)11(20)15(3)9(7)19/h4-5H2,1-3H3,(H,12,13)(H,17,18)
InChIKeyUFMNZYLZHVOGDM-UHFFFAOYSA-N
XLogP-1.05
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid with MolForge

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Related Compounds

7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 82463719
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
CID 3620443
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
CID 663453
7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464522
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 41004024
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The IUPAC name of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid (CID 27370820) is 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid.
What is the SMILES notation for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The canonical SMILES for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid is CCn1c(NCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The InChIKey is UFMNZYLZHVOGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-4-16-7-8(13-10(16)12-5-6(17)18)14(2)11(20)15(3)9(7)19/h4-5H2,1-3H3,(H,12,13)(H,17,18).
What are the key properties of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid has a molecular weight of 281.27 g/mol, XLogP of -1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid is sourced from PubChem (CID 27370820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).