2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid

C24H22N5O14PS2 — CID 134217073

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid (PubChem CID 134217073) has the molecular formula C24H22N5O14PS2 and a molecular weight of 699.57 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
• PubChem CID: 134217073
• Molecular Formula: C24H22N5O14PS2
• Molecular Weight: 699.57 g/mol
• Exact Mass: 699.03
• IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccc(C(=O)NC(CP(=O)(O)O)C(=O)NN)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C24H22N5O14PS2/c25-14-5-3-11-17(12-4-6-15(26)21(46(40,41)42)19(12)43-18(11)20(14)45(37,38)39)10-2-1-9(7-13(10)24(32)33)22(30)28-16(23(31)29-27)8-44(34,35)36/h1-7,16,25H,8,26-27H2,(H,28,30)(H,29,31)(H,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)/b25-14+
• InChIKey: MIEUYOSUNMPIEZ-AFUMVMLFSA-N
• XLogP: -0.28
• TPSA: 350.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.57
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid?

The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid (CID 134217073) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid?

The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NC(CP(=O)(O)O)C(=O)NN)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid?

The InChIKey is MIEUYOSUNMPIEZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N5O14PS2/c25-14-5-3-11-17(12-4-6-15(26)21(46(40,41)42)19(12)43-18(11)20(14)45(37,38)39)10-2-1-9(7-13(10)24(32)33)22(30)28-16(23(31)29-27)8-44(34,35)36/h1-7,16,25H,8,26-27H2,(H,28,30)(H,29,31)(H,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)/b25-14+.

What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid?

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid has a molecular weight of 699.57 g/mol, XLogP of -0.28, 9 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 134217073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).