2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid

C9H12N5O4+ — CID 78291453

IUPAC2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC(N)=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C9H11N5O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h5,10H,3H2,1-2H3,(H,15,16)/p+1
InChIKeyJPFLPWJWXMULRZ-UHFFFAOYSA-O
MW254.23 g/mol
LogP-2.30
Rot. Bonds2

About 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid

2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid (PubChem CID 78291453) has the molecular formula C9H12N5O4+ and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid.

Molecular Properties

Compound Name2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
PubChem CID78291453
Molecular FormulaC9H12N5O4+
Molecular Weight254.23 g/mol
Exact Mass254.09
IUPAC Name2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC(N)=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C9H11N5O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h5,10H,3H2,1-2H3,(H,15,16)/p+1
InChIKeyJPFLPWJWXMULRZ-UHFFFAOYSA-O
XLogP-2.30
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
Fluoro 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetate
CID 143895771
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
2-[[1-[2-(Dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetic acid
CID 173481596
2-[(4-Imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetic acid
CID 173481597
2-[(4-Imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid
CID 173481601
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
8-Ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 72738036

Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The IUPAC name of 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid (CID 78291453) is 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid.
What is the SMILES notation for 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The canonical SMILES for 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid is CN1C(=O)C2C(=NC(N)=[N+]2CC(=O)O)N(C)C1=O.
What is the InChIKey of 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
The InChIKey is JPFLPWJWXMULRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N5O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h5,10H,3H2,1-2H3,(H,15,16)/p+1.
What are the key properties of 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid?
2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid has a molecular weight of 254.23 g/mol, XLogP of -2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid is sourced from PubChem (CID 78291453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).