2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid

C14H14N3O11PS2 — CID 135444796

About 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid

2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid (PubChem CID 135444796) has the molecular formula C14H14N3O11PS2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid
• PubChem CID: 135444796
• Molecular Formula: C14H14N3O11PS2
• Molecular Weight: 495.38 g/mol
• Exact Mass: 494.98
• IUPAC Name: 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid
• SMILES: Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c2c(c1O)COP(=O)(O)OC2
• InChI: InChI=1S/C14H14N3O11PS2/c1-7-13(18)9-5-27-29(19,20)28-6-10(9)14(15-7)17-16-11-4-8(30(21,22)23)2-3-12(11)31(24,25)26/h2-4,18H,5-6H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b17-16+
• InChIKey: GGJCEYXTBFQGRQ-WUKNDPDISA-N
• XLogP: 2.15
• TPSA: 222.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.38
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid (CID 135444796) is 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid is Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c2c(c1O)COP(=O)(O)OC2.

What is the InChIKey of 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid?

The InChIKey is GGJCEYXTBFQGRQ-WUKNDPDISA-N. The full InChI is InChI=1S/C14H14N3O11PS2/c1-7-13(18)9-5-27-29(19,20)28-6-10(9)14(15-7)17-16-11-4-8(30(21,22)23)2-3-12(11)31(24,25)26/h2-4,18H,5-6H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b17-16+.

What are the key properties of 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid?

2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 495.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,9-dihydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-6-yl)diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 135444796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).