disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate

C5H16N2Na2O11P2 — CID 21123000

IUPACdisodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate
SMILESO.O.O.O.O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)(O)O.[Na+].[Na+]
InChIInChI=1S/C5H10N2O7P2.2Na.4H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;4*1H2/q;2*+1;;;;/p-2
InChIKeyIEJZOPBVBXAOBH-UHFFFAOYSA-L
MW388.11 g/mol
LogP-11.67
Rot. Bonds4

About disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate

disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate (PubChem CID 21123000) has the molecular formula C5H16N2Na2O11P2 and a molecular weight of 388.11 g/mol. Its IUPAC name is disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate.

Molecular Properties

Compound Namedisodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate
PubChem CID21123000
Molecular FormulaC5H16N2Na2O11P2
Molecular Weight388.11 g/mol
Exact Mass388.00
IUPAC Namedisodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate
SMILESO.O.O.O.O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)(O)O.[Na+].[Na+]
InChIInChI=1S/C5H10N2O7P2.2Na.4H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;4*1H2/q;2*+1;;;;/p-2
InChIKeyIEJZOPBVBXAOBH-UHFFFAOYSA-L
XLogP-11.67
TPSA284.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 5-11.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate?
The IUPAC name of disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate (CID 21123000) is disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate.
What is the SMILES notation for disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate?
The canonical SMILES for disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate is O.O.O.O.O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)(O)O.[Na+].[Na+].
What is the InChIKey of disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate?
The InChIKey is IEJZOPBVBXAOBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H10N2O7P2.2Na.4H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;4*1H2/q;2*+1;;;;/p-2.
What are the key properties of disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate?
disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate has a molecular weight of 388.11 g/mol, XLogP of -11.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate is sourced from PubChem (CID 21123000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).