3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C29H24F2N8O16S5 — CID 136613889

About 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136613889) has the molecular formula C29H24F2N8O16S5 and a molecular weight of 938.88 g/mol. Its IUPAC name is 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136613889
• Molecular Formula: C29H24F2N8O16S5
• Molecular Weight: 938.88 g/mol
• Exact Mass: 937.99
• IUPAC Name: 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: O=S(=O)(O)CNc1ccc2c(O)c(/N=N/c3cc(Nc4cc(F)nc(F)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1/N=N/c1ccccc1S(=O)(=O)CCOS(=O)(=O)O
• InChI: InChI=1S/C29H24F2N8O16S5/c30-24-13-25(35-29(31)34-24)33-15-5-8-22(58(46,47)48)20(11-15)37-39-27-23(59(49,50)51)12-17-16(28(27)40)6-7-19(32-14-57(43,44)45)26(17)38-36-18-3-1-2-4-21(18)56(41,42)10-9-55-60(52,53)54/h1-8,11-13,32,40H,9-10,14H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b38-36+,39-37+
• InChIKey: BAQCIDLNVKYAPH-NFSGFYSESA-N
• XLogP: 4.53
• TPSA: 380.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.88
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136613889) is 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)CNc1ccc2c(O)c(/N=N/c3cc(Nc4cc(F)nc(F)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1/N=N/c1ccccc1S(=O)(=O)CCOS(=O)(=O)O.

What is the InChIKey of 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is BAQCIDLNVKYAPH-NFSGFYSESA-N. The full InChI is InChI=1S/C29H24F2N8O16S5/c30-24-13-25(35-29(31)34-24)33-15-5-8-22(58(46,47)48)20(11-15)37-39-27-23(59(49,50)51)12-17-16(28(27)40)6-7-19(32-14-57(43,44)45)26(17)38-36-18-3-1-2-4-21(18)56(41,42)10-9-55-60(52,53)54/h1-8,11-13,32,40H,9-10,14H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b38-36+,39-37+.

What are the key properties of 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 938.88 g/mol, XLogP of 4.53, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-7-(sulfomethylamino)-8-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136613889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).