sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid

C7H12NaO9P — CID 175304454

IUPACsodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CC(CC(C(=O)O)P(=O)(O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C7H11O9P.Na.H/c8-5(9)2-3(6(10)11)1-4(7(12)13)17(14,15)16;;/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);;/q;+1;-1
InChIKeyNDJCJFMGGXWIFP-UHFFFAOYSA-N
MW294.13 g/mol
LogP-3.70
Rot. Bonds7

About sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid

sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid (PubChem CID 175304454) has the molecular formula C7H12NaO9P and a molecular weight of 294.13 g/mol. Its IUPAC name is sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Namesodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid
PubChem CID175304454
Molecular FormulaC7H12NaO9P
Molecular Weight294.13 g/mol
Exact Mass294.01
IUPAC Namesodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CC(CC(C(=O)O)P(=O)(O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C7H11O9P.Na.H/c8-5(9)2-3(6(10)11)1-4(7(12)13)17(14,15)16;;/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);;/q;+1;-1
InChIKeyNDJCJFMGGXWIFP-UHFFFAOYSA-N
XLogP-3.70
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 5-3.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635
2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid
CID 18519476
4-hydroxybutane-1,2,4-tricarboxylic acid
CID 54238219
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium
CID 57318590
potassium;sodium;hydride;2-hydroxybutanedioic acid;phosphoric acid
CID 174791602
CID 58471402
CID 58471402
(2S)-2-ethylbutanedioic acid
CID 6997245
2-[hydroxy(methoxy)phosphoryl]butanedioic acid
CID 19418286
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid?
The IUPAC name of sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid (CID 175304454) is sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid?
The canonical SMILES for sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid is O=C(O)CC(CC(C(=O)O)P(=O)(O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid?
The InChIKey is NDJCJFMGGXWIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O9P.Na.H/c8-5(9)2-3(6(10)11)1-4(7(12)13)17(14,15)16;;/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);;/q;+1;-1.
What are the key properties of sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid?
sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid has a molecular weight of 294.13 g/mol, XLogP of -3.70, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 175304454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).