hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)

C20H28FeN2O10P2 — CID 58454967

IUPAChydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)
SMILESO=P([O-])(O)CN(Cc1ccccc1O)CC(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])O.[Fe+2]
InChIInChI=1S/C20H30N2O10P2.Fe/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);/q;+2/p-2
InChIKeySMXJAUFMHYFXOX-UHFFFAOYSA-L
MW574.24 g/mol
LogP-0.74
Rot. Bonds13

About hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)

hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+) (PubChem CID 58454967) has the molecular formula C20H28FeN2O10P2 and a molecular weight of 574.24 g/mol. Its IUPAC name is hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+).

Molecular Properties

Compound Namehydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)
PubChem CID58454967
Molecular FormulaC20H28FeN2O10P2
Molecular Weight574.24 g/mol
Exact Mass574.06
IUPAC Namehydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)
SMILESO=P([O-])(O)CN(Cc1ccccc1O)CC(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])O.[Fe+2]
InChIInChI=1S/C20H30N2O10P2.Fe/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);/q;+2/p-2
InChIKeySMXJAUFMHYFXOX-UHFFFAOYSA-L
XLogP-0.74
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)?
The IUPAC name of hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+) (CID 58454967) is hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+).
What is the SMILES notation for hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)?
The canonical SMILES for hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+) is O=P([O-])(O)CN(Cc1ccccc1O)CC(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])O.[Fe+2].
What is the InChIKey of hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)?
The InChIKey is SMXJAUFMHYFXOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N2O10P2.Fe/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);/q;+2/p-2.
What are the key properties of hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+)?
hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+) has a molecular weight of 574.24 g/mol, XLogP of -0.74, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[[[3-hydroxy-2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-[[hydroxy(oxido)phosphoryl]methyl]amino]propyl]-[(2-hydroxyphenyl)methyl]amino]methyl]phosphinate;iron(2+) is sourced from PubChem (CID 58454967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).