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

C10H14N5O4+ — CID 73187981

IUPAC3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid
SMILESCN1C(=O)C2C(=NC(N)=[N+]2CCC(=O)O)N(C)C1=O
InChIInChI=1S/C10H13N5O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)4-3-5(16)17/h6,11H,3-4H2,1-2H3,(H,16,17)/p+1
InChIKeyKDENDFWKSGBPDB-UHFFFAOYSA-O
MW268.25 g/mol
LogP-1.91
Rot. Bonds3

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

3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid (PubChem CID 73187981) has the molecular formula C10H14N5O4+ and a molecular weight of 268.25 g/mol. Its IUPAC name is 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid
PubChem CID73187981
Molecular FormulaC10H14N5O4+
Molecular Weight268.25 g/mol
Exact Mass268.10
IUPAC Name3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid
SMILESCN1C(=O)C2C(=NC(N)=[N+]2CCC(=O)O)N(C)C1=O
InChIInChI=1S/C10H13N5O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)4-3-5(16)17/h6,11H,3-4H2,1-2H3,(H,16,17)/p+1
InChIKeyKDENDFWKSGBPDB-UHFFFAOYSA-O
XLogP-1.91
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic 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
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
CID 173380075
CID 173380075
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
8-Ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 72738036
8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72741053
2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73327784
2-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl]guanidine
CID 73729840
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 74085567
3-(3,7-Dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
CID 74570315
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
CID 74691330

Frequently Asked Questions

What is the IUPAC name of 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid?
The IUPAC name of 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid (CID 73187981) is 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid.
What is the SMILES notation for 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid?
The canonical SMILES for 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid is CN1C(=O)C2C(=NC(N)=[N+]2CCC(=O)O)N(C)C1=O.
What is the InChIKey of 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid?
The InChIKey is KDENDFWKSGBPDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N5O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)4-3-5(16)17/h6,11H,3-4H2,1-2H3,(H,16,17)/p+1.
What are the key properties of 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid?
3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid has a molecular weight of 268.25 g/mol, XLogP of -1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid is sourced from PubChem (CID 73187981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).