2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol

C20H26N2O10P2-4 — CID 58461582

About 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol

2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol (PubChem CID 58461582) has the molecular formula C20H26N2O10P2-4 and a molecular weight of 516.38 g/mol. Its IUPAC name is 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol
• PubChem CID: 58461582
• Molecular Formula: C20H26N2O10P2-4
• Molecular Weight: 516.38 g/mol
• Exact Mass: 516.11
• IUPAC Name: 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol
• SMILES: O=P([O-])([O-])CN(Cc1ccccc1O)CC(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])[O-]
• InChI: InChI=1S/C20H30N2O10P2/c23-11-15-5-6-20(26)17(7-15)9-22(14-34(30,31)32)18(12-24)10-21(13-33(27,28)29)8-16-3-1-2-4-19(16)25/h1-7,18,23-26H,8-14H2,(H2,27,28,29)(H2,30,31,32)/p-4
• InChIKey: XHSVAONVXCKJKB-UHFFFAOYSA-J
• XLogP: -2.00
• TPSA: 213.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol?

The IUPAC name of 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol (CID 58461582) is 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol.

What is the SMILES notation for 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol?

The canonical SMILES for 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol is O=P([O-])([O-])CN(Cc1ccccc1O)CC(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])[O-].

What is the InChIKey of 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol?

The InChIKey is XHSVAONVXCKJKB-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H30N2O10P2/c23-11-15-5-6-20(26)17(7-15)9-22(14-34(30,31)32)18(12-24)10-21(13-33(27,28)29)8-16-3-1-2-4-19(16)25/h1-7,18,23-26H,8-14H2,(H2,27,28,29)(H2,30,31,32)/p-4.

What are the key properties of 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol?

2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol has a molecular weight of 516.38 g/mol, XLogP of -2.00, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol is sourced from PubChem (CID 58461582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).