5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid

C20H14N8O10S4 — CID 136508660

IUPAC5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
SMILESO=c1[nH]c(=S)[nH]c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(O)[nH]c(=S)[nH]c3=O)cc2S(=O)(=O)O)c(SOOO)c1
InChIInChI=1S/C20H14N8O10S4/c29-15-13(16(30)22-19(39)21-15)27-25-7-1-3-9(11(5-7)41-38-37-33)10-4-2-8(6-12(10)42(34,35)36)26-28-14-17(31)23-20(40)24-18(14)32/h1-6,33H,(H,34,35,36)(H3,21,22,29,30,39)(H3,23,24,31,32,40)/b27-25+,28-26+
InChIKeyMAZFCFBHSKJQOX-NBHCHVEOSA-N
MW654.65 g/mol
LogP4.76
Rot. Bonds9

About 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid

5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid (PubChem CID 136508660) has the molecular formula C20H14N8O10S4 and a molecular weight of 654.65 g/mol. Its IUPAC name is 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
PubChem CID136508660
Molecular FormulaC20H14N8O10S4
Molecular Weight654.65 g/mol
Exact Mass653.97
IUPAC Name5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
SMILESO=c1[nH]c(=S)[nH]c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(O)[nH]c(=S)[nH]c3=O)cc2S(=O)(=O)O)c(SOOO)c1
InChIInChI=1S/C20H14N8O10S4/c29-15-13(16(30)22-19(39)21-15)27-25-7-1-3-9(11(5-7)41-38-37-33)10-4-2-8(6-12(10)42(34,35)36)26-28-14-17(31)23-20(40)24-18(14)32/h1-6,33H,(H,34,35,36)(H3,21,22,29,30,39)(H3,23,24,31,32,40)/b27-25+,28-26+
InChIKeyMAZFCFBHSKJQOX-NBHCHVEOSA-N
XLogP4.76
TPSA280.26 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 54.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid?
The IUPAC name of 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid (CID 136508660) is 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid is O=c1[nH]c(=S)[nH]c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(O)[nH]c(=S)[nH]c3=O)cc2S(=O)(=O)O)c(SOOO)c1.
What is the InChIKey of 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid?
The InChIKey is MAZFCFBHSKJQOX-NBHCHVEOSA-N. The full InChI is InChI=1S/C20H14N8O10S4/c29-15-13(16(30)22-19(39)21-15)27-25-7-1-3-9(11(5-7)41-38-37-33)10-4-2-8(6-12(10)42(34,35)36)26-28-14-17(31)23-20(40)24-18(14)32/h1-6,33H,(H,34,35,36)(H3,21,22,29,30,39)(H3,23,24,31,32,40)/b27-25+,28-26+.
What are the key properties of 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid?
5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid has a molecular weight of 654.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 136508660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).