magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate

C4H13MgN3O11P2S — CID 174874296

IUPACmagnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate
SMILESCOP(=O)(O)OCC/N=C(\N)NP(=O)(O)O.O=S(=O)([O-])[O-].[Mg+2]
InChIInChI=1S/C4H13N3O7P2.Mg.H2O4S/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10;;1-5(2,3)4/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10);;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyYQHJRLWFAJJHTJ-UHFFFAOYSA-L
MW397.48 g/mol
LogP-2.97
Rot. Bonds6

About magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate

magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate (PubChem CID 174874296) has the molecular formula C4H13MgN3O11P2S and a molecular weight of 397.48 g/mol. Its IUPAC name is magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate.

Molecular Properties

Compound Namemagnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate
PubChem CID174874296
Molecular FormulaC4H13MgN3O11P2S
Molecular Weight397.48 g/mol
Exact Mass396.96
IUPAC Namemagnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate
SMILESCOP(=O)(O)OCC/N=C(\N)NP(=O)(O)O.O=S(=O)([O-])[O-].[Mg+2]
InChIInChI=1S/C4H13N3O7P2.Mg.H2O4S/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10;;1-5(2,3)4/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10);;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyYQHJRLWFAJJHTJ-UHFFFAOYSA-L
XLogP-2.97
TPSA243.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 5-2.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate?
The IUPAC name of magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate (CID 174874296) is magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate.
What is the SMILES notation for magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate?
The canonical SMILES for magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate is COP(=O)(O)OCC/N=C(\N)NP(=O)(O)O.O=S(=O)([O-])[O-].[Mg+2].
What is the InChIKey of magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate?
The InChIKey is YQHJRLWFAJJHTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H13N3O7P2.Mg.H2O4S/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10;;1-5(2,3)4/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10);;(H2,1,2,3,4)/q;+2;/p-2.
What are the key properties of magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate?
magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate has a molecular weight of 397.48 g/mol, XLogP of -2.97, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate is sourced from PubChem (CID 174874296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).