2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid

C11H15N5O4 — CID 82463719

IUPAC2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
SMILESCCn1c(NCC(=O)O)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C11H15N5O4/c1-4-16-8-7(13-10(16)12-5-6(17)18)9(19)15(3)11(20)14(8)2/h4-5H2,1-3H3,(H,12,13)(H,17,18)
InChIKeyODYZSWXLHFNZEH-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.05
Rot. Bonds4

About 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid

2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid (PubChem CID 82463719) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
PubChem CID82463719
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
SMILESCCn1c(NCC(=O)O)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C11H15N5O4/c1-4-16-8-7(13-10(16)12-5-6(17)18)9(19)15(3)11(20)14(8)2/h4-5H2,1-3H3,(H,12,13)(H,17,18)
InChIKeyODYZSWXLHFNZEH-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

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Related Compounds

2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
CID 82463758
1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698
8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
CID 82463788
9-ethyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 82463704
4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
CID 82463679
8-(3-aminopropylamino)-9-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 82463819
9-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
CID 82463713
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396

Frequently Asked Questions

What is the IUPAC name of 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The IUPAC name of 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid (CID 82463719) is 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid.
What is the SMILES notation for 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The canonical SMILES for 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid is CCn1c(NCC(=O)O)nc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The InChIKey is ODYZSWXLHFNZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-4-16-8-7(13-10(16)12-5-6(17)18)9(19)15(3)11(20)14(8)2/h4-5H2,1-3H3,(H,12,13)(H,17,18).
What are the key properties of 2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
2-[(9-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-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid is sourced from PubChem (CID 82463719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).