sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate

C5H12NNaO8P2 — CID 59119605

IUPACsodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate
SMILESO=P([O-])(O)C(O)(C1CC(O)CN1)P(=O)(O)O.[Na+]
InChIInChI=1S/C5H13NO8P2.Na/c7-3-1-4(6-2-3)5(8,15(9,10)11)16(12,13)14;/h3-4,6-8H,1-2H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1
InChIKeyWODWFULCESXLOU-UHFFFAOYSA-M
MW299.09 g/mol
LogP-5.92
Rot. Bonds3

About sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate

sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate (PubChem CID 59119605) has the molecular formula C5H12NNaO8P2 and a molecular weight of 299.09 g/mol. Its IUPAC name is sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate.

Molecular Properties

Compound Namesodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate
PubChem CID59119605
Molecular FormulaC5H12NNaO8P2
Molecular Weight299.09 g/mol
Exact Mass298.99
IUPAC Namesodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate
SMILESO=P([O-])(O)C(O)(C1CC(O)CN1)P(=O)(O)O.[Na+]
InChIInChI=1S/C5H13NO8P2.Na/c7-3-1-4(6-2-3)5(8,15(9,10)11)16(12,13)14;/h3-4,6-8H,1-2H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1
InChIKeyWODWFULCESXLOU-UHFFFAOYSA-M
XLogP-5.92
TPSA170.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.09
LogP ≤ 5-5.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate?
The IUPAC name of sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate (CID 59119605) is sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate.
What is the SMILES notation for sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate?
The canonical SMILES for sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate is O=P([O-])(O)C(O)(C1CC(O)CN1)P(=O)(O)O.[Na+].
What is the InChIKey of sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate?
The InChIKey is WODWFULCESXLOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO8P2.Na/c7-3-1-4(6-2-3)5(8,15(9,10)11)16(12,13)14;/h3-4,6-8H,1-2H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1.
What are the key properties of sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate?
sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate has a molecular weight of 299.09 g/mol, XLogP of -5.92, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hydroxy-[hydroxy-(4-hydroxypyrrolidin-2-yl)-phosphonomethyl]phosphinate is sourced from PubChem (CID 59119605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).