(2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate

C11H7N5O7S — CID 91484061

IUPAC(2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate
SMILESO=c1[nH]c(=O)c2ncn(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2[nH]1
InChIInChI=1S/C11H7N5O7S/c17-10-8-9(13-11(18)14-10)15(5-12-8)23-24(21,22)7-3-1-2-6(4-7)16(19)20/h1-5H,(H2,13,14,17,18)
InChIKeyBWQSXJZJZLVTEP-UHFFFAOYSA-N
MW353.27 g/mol
LogP-0.86
Rot. Bonds4

About (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate

(2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate (PubChem CID 91484061) has the molecular formula C11H7N5O7S and a molecular weight of 353.27 g/mol. Its IUPAC name is (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate
PubChem CID91484061
Molecular FormulaC11H7N5O7S
Molecular Weight353.27 g/mol
Exact Mass353.01
IUPAC Name(2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate
SMILESO=c1[nH]c(=O)c2ncn(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2[nH]1
InChIInChI=1S/C11H7N5O7S/c17-10-8-9(13-11(18)14-10)15(5-12-8)23-24(21,22)7-3-1-2-6(4-7)16(19)20/h1-5H,(H2,13,14,17,18)
InChIKeyBWQSXJZJZLVTEP-UHFFFAOYSA-N
XLogP-0.86
TPSA170.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate?
The IUPAC name of (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate (CID 91484061) is (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate.
What is the SMILES notation for (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate?
The canonical SMILES for (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate is O=c1[nH]c(=O)c2ncn(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2[nH]1.
What is the InChIKey of (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate?
The InChIKey is BWQSXJZJZLVTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O7S/c17-10-8-9(13-11(18)14-10)15(5-12-8)23-24(21,22)7-3-1-2-6(4-7)16(19)20/h1-5H,(H2,13,14,17,18).
What are the key properties of (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate?
(2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate has a molecular weight of 353.27 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate is sourced from PubChem (CID 91484061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).