2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate

C24H23NO12P2 — CID 10312140

About 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate

2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate (PubChem CID 10312140) has the molecular formula C24H23NO12P2 and a molecular weight of 579.39 g/mol. Its IUPAC name is 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate
• PubChem CID: 10312140
• Molecular Formula: C24H23NO12P2
• Molecular Weight: 579.39 g/mol
• Exact Mass: 579.07
• IUPAC Name: 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate
• SMILES: O=C(NCCOCCOP(=O)(O)OP(=O)(O)O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
• InChI: InChI=1S/C24H23NO12P2/c26-15-5-7-19-21(13-15)36-22-14-16(27)6-8-20(22)23(19)17-3-1-2-4-18(17)24(28)25-9-10-34-11-12-35-39(32,33)37-38(29,30)31/h1-8,13-14,26H,9-12H2,(H,25,28)(H,32,33)(H2,29,30,31)
• InChIKey: VTRUFOUDDQYSLP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 202.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.39
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate?

The IUPAC name of 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate (CID 10312140) is 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate.

What is the SMILES notation for 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate?

The canonical SMILES for 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate is O=C(NCCOCCOP(=O)(O)OP(=O)(O)O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.

What is the InChIKey of 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate?

The InChIKey is VTRUFOUDDQYSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO12P2/c26-15-5-7-19-21(13-15)36-22-14-16(27)6-8-20(22)23(19)17-3-1-2-4-18(17)24(28)25-9-10-34-11-12-35-39(32,33)37-38(29,30)31/h1-8,13-14,26H,9-12H2,(H,25,28)(H,32,33)(H2,29,30,31).

What are the key properties of 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate?

2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate has a molecular weight of 579.39 g/mol, XLogP of 3.24, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 10312140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).