(4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate

C18H13N5O7S — CID 11464918

IUPAC(4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate
SMILESCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C18H13N5O7S/c1-22-17(24)14-16(21-18(22)25)20-15(19-14)10-2-8-13(9-3-10)31(28,29)30-12-6-4-11(5-7-12)23(26)27/h2-9H,1H3,(H,19,20)(H,21,25)
InChIKeyWRKCXHQWGGFYMC-UHFFFAOYSA-N
MW443.40 g/mol
LogP1.29
Rot. Bonds5

About (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate

(4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate (PubChem CID 11464918) has the molecular formula C18H13N5O7S and a molecular weight of 443.40 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate
PubChem CID11464918
Molecular FormulaC18H13N5O7S
Molecular Weight443.40 g/mol
Exact Mass443.05
IUPAC Name(4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate
SMILESCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C18H13N5O7S/c1-22-17(24)14-16(21-18(22)25)20-15(19-14)10-2-8-13(9-3-10)31(28,29)30-12-6-4-11(5-7-12)23(26)27/h2-9H,1H3,(H,19,20)(H,21,25)
InChIKeyWRKCXHQWGGFYMC-UHFFFAOYSA-N
XLogP1.29
TPSA170.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 51.29
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate?
The IUPAC name of (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate (CID 11464918) is (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate.
What is the SMILES notation for (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate?
The canonical SMILES for (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate is Cn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1=O.
What is the InChIKey of (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate?
The InChIKey is WRKCXHQWGGFYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O7S/c1-22-17(24)14-16(21-18(22)25)20-15(19-14)10-2-8-13(9-3-10)31(28,29)30-12-6-4-11(5-7-12)23(26)27/h2-9H,1H3,(H,19,20)(H,21,25).
What are the key properties of (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate?
(4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate has a molecular weight of 443.40 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate is sourced from PubChem (CID 11464918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).