tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride

C5H14Na4O10P2 — CID 173319890

IUPACtetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
SMILESO=C(O)CC(C(=O)O)C(P(=O)(O)O)P(=O)(O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H10O10P2.4Na.4H/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15;;;;;;;;/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15);;;;;;;;/q;4*+1;4*-1
InChIKeyAHMYDDCVVCJCEA-UHFFFAOYSA-N
MW388.07 g/mol
LogP-12.69
Rot. Bonds6

About tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride

tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride (PubChem CID 173319890) has the molecular formula C5H14Na4O10P2 and a molecular weight of 388.07 g/mol. Its IUPAC name is tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride.

Molecular Properties

Compound Nametetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
PubChem CID173319890
Molecular FormulaC5H14Na4O10P2
Molecular Weight388.07 g/mol
Exact Mass387.97
IUPAC Nametetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
SMILESO=C(O)CC(C(=O)O)C(P(=O)(O)O)P(=O)(O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H10O10P2.4Na.4H/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15;;;;;;;;/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15);;;;;;;;/q;4*+1;4*-1
InChIKeyAHMYDDCVVCJCEA-UHFFFAOYSA-N
XLogP-12.69
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 5-12.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid
CID 90023765
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
potassium;sodium;hydride;2-hydroxybutanedioic acid;phosphoric acid
CID 174791602
sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid
CID 175304454
butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 159640307
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 66557974
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 18534068
2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid
CID 18519476
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride?
The IUPAC name of tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride (CID 173319890) is tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride.
What is the SMILES notation for tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride?
The canonical SMILES for tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride is O=C(O)CC(C(=O)O)C(P(=O)(O)O)P(=O)(O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride?
The InChIKey is AHMYDDCVVCJCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O10P2.4Na.4H/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15;;;;;;;;/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15);;;;;;;;/q;4*+1;4*-1.
What are the key properties of tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride?
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride has a molecular weight of 388.07 g/mol, XLogP of -12.69, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride is sourced from PubChem (CID 173319890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).