sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate

C4H16NNaO8P2 — CID 173035382

IUPACsodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O.O.[H-].[Na+]
InChIInChI=1S/C4H13NO7P2.Na.H2O.H/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;1H2;/q;+1;;-1
InChIKeyNIJRCJINMDOSOF-UHFFFAOYSA-N
MW291.11 g/mol
LogP-4.98
Rot. Bonds5

About sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate

sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate (PubChem CID 173035382) has the molecular formula C4H16NNaO8P2 and a molecular weight of 291.11 g/mol. Its IUPAC name is sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate.

Molecular Properties

Compound Namesodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
PubChem CID173035382
Molecular FormulaC4H16NNaO8P2
Molecular Weight291.11 g/mol
Exact Mass291.02
IUPAC Namesodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O.O.[H-].[Na+]
InChIInChI=1S/C4H13NO7P2.Na.H2O.H/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;1H2;/q;+1;;-1
InChIKeyNIJRCJINMDOSOF-UHFFFAOYSA-N
XLogP-4.98
TPSA192.81 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.11
LogP ≤ 5-4.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate 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

potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
CID 130206263
CID 130206263
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
CID 174676436
octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
CID 173068909
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)
CID 157308099
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
CID 158245346

Frequently Asked Questions

What is the IUPAC name of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate?
The IUPAC name of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate (CID 173035382) is sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate.
What is the SMILES notation for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate?
The canonical SMILES for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate is NCCCC(O)(P(=O)(O)O)P(=O)(O)O.O.[H-].[Na+].
What is the InChIKey of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate?
The InChIKey is NIJRCJINMDOSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO7P2.Na.H2O.H/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;1H2;/q;+1;;-1.
What are the key properties of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate?
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate has a molecular weight of 291.11 g/mol, XLogP of -4.98, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate is sourced from PubChem (CID 173035382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).