6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid

C17H12N8O5 — CID 137014946

IUPAC6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid
SMILESNc1nc(C(=O)O)c(Nc2nc3nc[nH]c3c(=O)[nH]2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N8O5/c18-11-8(6-1-3-7(4-2-6)15(27)28)22-13(10(21-11)16(29)30)24-17-23-12-9(14(26)25-17)19-5-20-12/h1-5H,(H2,18,21)(H,27,28)(H,29,30)(H3,19,20,22,23,24,25,26)
InChIKeyKFVTXDDNLSBZHQ-UHFFFAOYSA-N
MW408.33 g/mol
LogP0.83
Rot. Bonds5

About 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid

6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid (PubChem CID 137014946) has the molecular formula C17H12N8O5 and a molecular weight of 408.33 g/mol. Its IUPAC name is 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid
PubChem CID137014946
Molecular FormulaC17H12N8O5
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid
SMILESNc1nc(C(=O)O)c(Nc2nc3nc[nH]c3c(=O)[nH]2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N8O5/c18-11-8(6-1-3-7(4-2-6)15(27)28)22-13(10(21-11)16(29)30)24-17-23-12-9(14(26)25-17)19-5-20-12/h1-5H,(H2,18,21)(H,27,28)(H,29,30)(H3,19,20,22,23,24,25,26)
InChIKeyKFVTXDDNLSBZHQ-UHFFFAOYSA-N
XLogP0.83
TPSA212.86 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid (CID 137014946) is 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid is Nc1nc(C(=O)O)c(Nc2nc3nc[nH]c3c(=O)[nH]2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid?
The InChIKey is KFVTXDDNLSBZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N8O5/c18-11-8(6-1-3-7(4-2-6)15(27)28)22-13(10(21-11)16(29)30)24-17-23-12-9(14(26)25-17)19-5-20-12/h1-5H,(H2,18,21)(H,27,28)(H,29,30)(H3,19,20,22,23,24,25,26).
What are the key properties of 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid?
6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid has a molecular weight of 408.33 g/mol, XLogP of 0.83, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 137014946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).