5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid

C27H25N7O12S3 — CID 135997814

About 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid

5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135997814) has the molecular formula C27H25N7O12S3 and a molecular weight of 735.74 g/mol. Its IUPAC name is 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135997814
• Molecular Formula: C27H25N7O12S3
• Molecular Weight: 735.74 g/mol
• Exact Mass: 735.07
• IUPAC Name: 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
• SMILES: O=c1nc(N2CCOCC2)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(O)(O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)[nH]1
• InChI: InChI=1S/C27H25N7O12S3/c35-23-21-15(11-16(47(37,38)39)13-19(21)28-25-29-26(31-27(36)30-25)34-7-9-46-10-8-34)12-20(48(40,41)42)22(23)33-32-18-6-5-14-3-1-2-4-17(14)24(18)49(43,44)45/h1-6,11-13,35,40-42H,7-10H2,(H,37,38,39)(H,43,44,45)(H2,28,29,30,31,36)/b33-32+
• InChIKey: IEQUAYSFGABJEE-ULIFNZDWSA-N
• XLogP: 4.25
• TPSA: 297.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.74
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid (CID 135997814) is 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid is O=c1nc(N2CCOCC2)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(O)(O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)[nH]1.

What is the InChIKey of 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is IEQUAYSFGABJEE-ULIFNZDWSA-N. The full InChI is InChI=1S/C27H25N7O12S3/c35-23-21-15(11-16(47(37,38)39)13-19(21)28-25-29-26(31-27(36)30-25)34-7-9-46-10-8-34)12-20(48(40,41)42)22(23)33-32-18-6-5-14-3-1-2-4-17(14)24(18)49(43,44)45/h1-6,11-13,35,40-42H,7-10H2,(H,37,38,39)(H,43,44,45)(H2,28,29,30,31,36)/b33-32+.

What are the key properties of 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?

5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 735.74 g/mol, XLogP of 4.25, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135997814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).