6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine

C26H27N10O8S4- — CID 137082209

IUPAC6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine
SMILESCCCNS(=O)(=O)c1cc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)ccc1-c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1N(CCC)S(=O)[O-]
InChIInChI=1S/C26H28N10O8S4/c1-3-9-27-48(43,44)18-12-14(33-35-20-23(39)30-26(46)31-24(20)40)6-8-16(18)15-7-5-13(11-17(15)36(10-4-2)47(41)42)32-34-19-21(37)28-25(45)29-22(19)38/h5-8,11-12,27H,3-4,9-10H2,1-2H3,(H,41,42)(H3,28,29,37,38,45)(H3,30,31,39,40,46)/p-1/b34-32+,35-33+
InChIKeyXZJBWWGXBBZVAD-XUXOKTBYSA-M
MW735.83 g/mol
LogP4.79
Rot. Bonds13

About 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine

6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine (PubChem CID 137082209) has the molecular formula C26H27N10O8S4- and a molecular weight of 735.83 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine.

Molecular Properties

Compound Name6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine
PubChem CID137082209
Molecular FormulaC26H27N10O8S4-
Molecular Weight735.83 g/mol
Exact Mass735.09
IUPAC Name6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine
SMILESCCCNS(=O)(=O)c1cc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)ccc1-c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1N(CCC)S(=O)[O-]
InChIInChI=1S/C26H28N10O8S4/c1-3-9-27-48(43,44)18-12-14(33-35-20-23(39)30-26(46)31-24(20)40)6-8-16(18)15-7-5-13(11-17(15)36(10-4-2)47(41)42)32-34-19-21(37)28-25(45)29-22(19)38/h5-8,11-12,27H,3-4,9-10H2,1-2H3,(H,41,42)(H3,28,29,37,38,45)(H3,30,31,39,40,46)/p-1/b34-32+,35-33+
InChIKeyXZJBWWGXBBZVAD-XUXOKTBYSA-M
XLogP4.79
TPSA276.74 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 54.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine?
The IUPAC name of 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine (CID 137082209) is 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine.
What is the SMILES notation for 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine?
The canonical SMILES for 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine is CCCNS(=O)(=O)c1cc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)ccc1-c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1N(CCC)S(=O)[O-].
What is the InChIKey of 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine?
The InChIKey is XZJBWWGXBBZVAD-XUXOKTBYSA-M. The full InChI is InChI=1S/C26H28N10O8S4/c1-3-9-27-48(43,44)18-12-14(33-35-20-23(39)30-26(46)31-24(20)40)6-8-16(18)15-7-5-13(11-17(15)36(10-4-2)47(41)42)32-34-19-21(37)28-25(45)29-22(19)38/h5-8,11-12,27H,3-4,9-10H2,1-2H3,(H,41,42)(H3,28,29,37,38,45)(H3,30,31,39,40,46)/p-1/b34-32+,35-33+.
What are the key properties of 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine?
6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine has a molecular weight of 735.83 g/mol, XLogP of 4.79, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-[4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine is sourced from PubChem (CID 137082209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).