tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate

C25H13ClFN5Na4O14S4 — CID 132555993

About tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate

tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate (PubChem CID 132555993) has the molecular formula C25H13ClFN5Na4O14S4 and a molecular weight of 882.08 g/mol. Its IUPAC name is tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate.

Molecular Properties

• Compound Name: tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate
• PubChem CID: 132555993
• Molecular Formula: C25H13ClFN5Na4O14S4
• Molecular Weight: 882.08 g/mol
• Exact Mass: 880.86
• IUPAC Name: tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate
• SMILES: Cc1nc(F)nc(Nc2cc(S(=O)(=O)O)c3c([O-])c(/N=N/c4c([O-])cc(S(=O)(=O)O)c5cc(S(=O)(=O)[O-])ccc45)cc(S(=O)(=O)[O-])c3c2)c1Cl.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C25H17ClFN5O14S4.4Na/c1-9-21(26)24(30-25(27)28-9)29-10-4-14-17(48(38,39)40)7-15(23(34)20(14)19(5-10)50(44,45)46)31-32-22-12-3-2-11(47(35,36)37)6-13(12)18(8-16(22)33)49(41,42)43;;;;/h2-8,33-34H,1H3,(H,28,29,30)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4/b32-31+
• InChIKey: RXEWUEKTDHPFSD-JKDBTGEISA-J
• XLogP: -9.49
• TPSA: 331.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.08
LogP ≤ 5	-9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate?

The IUPAC name of tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate (CID 132555993) is tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate.

What is the SMILES notation for tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate?

The canonical SMILES for tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate is Cc1nc(F)nc(Nc2cc(S(=O)(=O)O)c3c([O-])c(/N=N/c4c([O-])cc(S(=O)(=O)O)c5cc(S(=O)(=O)[O-])ccc45)cc(S(=O)(=O)[O-])c3c2)c1Cl.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate?

The InChIKey is RXEWUEKTDHPFSD-JKDBTGEISA-J. The full InChI is InChI=1S/C25H17ClFN5O14S4.4Na/c1-9-21(26)24(30-25(27)28-9)29-10-4-14-17(48(38,39)40)7-15(23(34)20(14)19(5-10)50(44,45)46)31-32-22-12-3-2-11(47(35,36)37)6-13(12)18(8-16(22)33)49(41,42)43;;;;/h2-8,33-34H,1H3,(H,28,29,30)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4/b32-31+;;;;.

What are the key properties of tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate?

tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate has a molecular weight of 882.08 g/mol, XLogP of -9.49, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate is sourced from PubChem (CID 132555993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).