sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)

C24H38FeN2NaO14P2+3 — CID 158171207

IUPACsodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)
SMILESO=P(O)(O)CN(Cc1c(O)cc(CO)cc1CO)C(CO)C(CO)N(Cc1c(O)ccc(CO)c1CO)CP(=O)(O)O.[Fe+2].[Na+]
InChIInChI=1S/C24H38N2O14P2.Fe.Na/c27-7-15-3-17(9-29)18(24(34)4-15)5-25(13-41(35,36)37)21(11-31)22(12-32)26(14-42(38,39)40)6-19-20(10-30)16(8-28)1-2-23(19)33;;/h1-4,21-22,27-34H,5-14H2,(H2,35,36,37)(H2,38,39,40);;/q;+2;+1
InChIKeyAUJJOWSVWHGVAH-UHFFFAOYSA-N
MW719.35 g/mol
LogP-4.64
Rot. Bonds17

About sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)

sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+) (PubChem CID 158171207) has the molecular formula C24H38FeN2NaO14P2+3 and a molecular weight of 719.35 g/mol. Its IUPAC name is sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+).

Molecular Properties

Compound Namesodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)
PubChem CID158171207
Molecular FormulaC24H38FeN2NaO14P2+3
Molecular Weight719.35 g/mol
Exact Mass719.10
IUPAC Namesodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)
SMILESO=P(O)(O)CN(Cc1c(O)cc(CO)cc1CO)C(CO)C(CO)N(Cc1c(O)ccc(CO)c1CO)CP(=O)(O)O.[Fe+2].[Na+]
InChIInChI=1S/C24H38N2O14P2.Fe.Na/c27-7-15-3-17(9-29)18(24(34)4-15)5-25(13-41(35,36)37)21(11-31)22(12-32)26(14-42(38,39)40)6-19-20(10-30)16(8-28)1-2-23(19)33;;/h1-4,21-22,27-34H,5-14H2,(H2,35,36,37)(H2,38,39,40);;/q;+2;+1
InChIKeyAUJJOWSVWHGVAH-UHFFFAOYSA-N
XLogP-4.64
TPSA283.38 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.35
LogP ≤ 5-4.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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'}

Analyze sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)?
The IUPAC name of sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+) (CID 158171207) is sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+).
What is the SMILES notation for sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)?
The canonical SMILES for sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+) is O=P(O)(O)CN(Cc1c(O)cc(CO)cc1CO)C(CO)C(CO)N(Cc1c(O)ccc(CO)c1CO)CP(=O)(O)O.[Fe+2].[Na+].
What is the InChIKey of sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)?
The InChIKey is AUJJOWSVWHGVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O14P2.Fe.Na/c27-7-15-3-17(9-29)18(24(34)4-15)5-25(13-41(35,36)37)21(11-31)22(12-32)26(14-42(38,39)40)6-19-20(10-30)16(8-28)1-2-23(19)33;;/h1-4,21-22,27-34H,5-14H2,(H2,35,36,37)(H2,38,39,40);;/q;+2;+1.
What are the key properties of sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)?
sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+) has a molecular weight of 719.35 g/mol, XLogP of -4.64, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+) is sourced from PubChem (CID 158171207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).