5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid

C28H23ClF2N8O16S5 — CID 137128458

About 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid

5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid (PubChem CID 137128458) has the molecular formula C28H23ClF2N8O16S5 and a molecular weight of 961.32 g/mol. Its IUPAC name is 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 137128458
• Molecular Formula: C28H23ClF2N8O16S5
• Molecular Weight: 961.32 g/mol
• Exact Mass: 959.95
• IUPAC Name: 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid
• SMILES: Nc1c(NNc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(F)nc(F)c4Cl)ccc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C28H23ClF2N8O16S5/c29-21-26(30)34-28(31)35-27(21)33-14-3-6-17(57(43,44)45)16(11-14)37-39-24-19(59(49,50)51)10-12-9-18(58(46,47)48)23(22(32)20(12)25(24)40)38-36-13-1-4-15(5-2-13)56(41,42)8-7-55-60(52,53)54/h1-6,9-11,36,38,40H,7-8,32H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+
• InChIKey: LZVZHFNVPFAKGO-NHFVQZBWSA-N
• XLogP: 3.78
• TPSA: 393.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.32
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid (CID 137128458) is 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid is Nc1c(NNc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(F)nc(F)c4Cl)ccc3S(=O)(=O)O)c(O)c12.

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

The InChIKey is LZVZHFNVPFAKGO-NHFVQZBWSA-N. The full InChI is InChI=1S/C28H23ClF2N8O16S5/c29-21-26(30)34-28(31)35-27(21)33-14-3-6-17(57(43,44)45)16(11-14)37-39-24-19(59(49,50)51)10-12-9-18(58(46,47)48)23(22(32)20(12)25(24)40)38-36-13-1-4-15(5-2-13)56(41,42)8-7-55-60(52,53)54/h1-6,9-11,36,38,40H,7-8,32H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+.

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

5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid has a molecular weight of 961.32 g/mol, XLogP of 3.78, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137128458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).