sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate

C8H12NNaO7P2 — CID 87770234

IUPACsodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate
SMILESNc1cc(P(=O)(O)O)ccc1CC(O)P(=O)([O-])O.[Na+]
InChIInChI=1S/C8H13NO7P2.Na/c9-7-4-6(17(11,12)13)2-1-5(7)3-8(10)18(14,15)16;/h1-2,4,8,10H,3,9H2,(H2,11,12,13)(H2,14,15,16);/q;+1/p-1
InChIKeyHLOFJEBBICYDLR-UHFFFAOYSA-M
MW319.12 g/mol
LogP-4.52
Rot. Bonds4

About sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate

sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate (PubChem CID 87770234) has the molecular formula C8H12NNaO7P2 and a molecular weight of 319.12 g/mol. Its IUPAC name is sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate.

Molecular Properties

Compound Namesodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate
PubChem CID87770234
Molecular FormulaC8H12NNaO7P2
Molecular Weight319.12 g/mol
Exact Mass319.00
IUPAC Namesodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate
SMILESNc1cc(P(=O)(O)O)ccc1CC(O)P(=O)([O-])O.[Na+]
InChIInChI=1S/C8H13NO7P2.Na/c9-7-4-6(17(11,12)13)2-1-5(7)3-8(10)18(14,15)16;/h1-2,4,8,10H,3,9H2,(H2,11,12,13)(H2,14,15,16);/q;+1/p-1
InChIKeyHLOFJEBBICYDLR-UHFFFAOYSA-M
XLogP-4.52
TPSA164.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 5-4.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-phosphonobenzenesulfonic acid
CID 20723683
(2R)-1-(2-amino-4-chlorophenyl)butan-2-ol
CID 67017142
5-fluoro-2-(2-methylpropyl)aniline
CID 105433538
2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354
(2R)-2-amino-3-(2-amino-4-bromophenyl)propanoic acid
CID 130607819
hydrazine;(1-hydroxy-2-phosphonoethyl)phosphonic acid
CID 158563250
[4-[(4-ethylphenyl)methyl]-3-methoxyphenyl]phosphonic acid
CID 174539550
(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid
CID 88757586
CID 6330703
CID 6330703
dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate
CID 141476637
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
(2S)-2-amino-3-(4-hydroxy-2-phosphonophenyl)propanoic acid
CID 57008274

Frequently Asked Questions

What is the IUPAC name of sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate?
The IUPAC name of sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate (CID 87770234) is sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate.
What is the SMILES notation for sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate?
The canonical SMILES for sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate is Nc1cc(P(=O)(O)O)ccc1CC(O)P(=O)([O-])O.[Na+].
What is the InChIKey of sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate?
The InChIKey is HLOFJEBBICYDLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO7P2.Na/c9-7-4-6(17(11,12)13)2-1-5(7)3-8(10)18(14,15)16;/h1-2,4,8,10H,3,9H2,(H2,11,12,13)(H2,14,15,16);/q;+1/p-1.
What are the key properties of sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate?
sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate has a molecular weight of 319.12 g/mol, XLogP of -4.52, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate is sourced from PubChem (CID 87770234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).