sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate

C4H11N3NaO6P — CID 90477620

IUPACsodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate
SMILESCN(CC(=O)[O-])/C(N)=N/P(=O)(O)O.O.[Na+]
InChIInChI=1S/C4H10N3O5P.Na.H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;1H2/q;+1;/p-1
InChIKeyDUXMAYWIASUPMV-UHFFFAOYSA-M
MW251.11 g/mol
LogP-6.75
Rot. Bonds3

About sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate

sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate (PubChem CID 90477620) has the molecular formula C4H11N3NaO6P and a molecular weight of 251.11 g/mol. Its IUPAC name is sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate.

Molecular Properties

Compound Namesodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate
PubChem CID90477620
Molecular FormulaC4H11N3NaO6P
Molecular Weight251.11 g/mol
Exact Mass251.03
IUPAC Namesodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate
SMILESCN(CC(=O)[O-])/C(N)=N/P(=O)(O)O.O.[Na+]
InChIInChI=1S/C4H10N3O5P.Na.H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;1H2/q;+1;/p-1
InChIKeyDUXMAYWIASUPMV-UHFFFAOYSA-M
XLogP-6.75
TPSA170.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 5-6.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate?
The IUPAC name of sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate (CID 90477620) is sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate.
What is the SMILES notation for sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate?
The canonical SMILES for sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate is CN(CC(=O)[O-])/C(N)=N/P(=O)(O)O.O.[Na+].
What is the InChIKey of sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate?
The InChIKey is DUXMAYWIASUPMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N3O5P.Na.H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate?
sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate has a molecular weight of 251.11 g/mol, XLogP of -6.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hydrate is sourced from PubChem (CID 90477620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).