4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid

C13H12N4O5S — CID 1908

IUPAC4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O
InChIInChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
InChIKeyLXJSJIXZOAMHTG-UHFFFAOYSA-N
MW336.33 g/mol
LogP-0.13
Rot. Bonds2

About 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid

4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid (PubChem CID 1908) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
PubChem CID1908
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O
InChIInChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
InChIKeyLXJSJIXZOAMHTG-UHFFFAOYSA-N
XLogP-0.13
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid (CID 1908) is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid is Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid?
The InChIKey is LXJSJIXZOAMHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid?
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid has a molecular weight of 336.33 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid is sourced from PubChem (CID 1908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).