disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

C13H20B4Na2O23 — CID 173126001

IUPACdisodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
SMILESO=C(O)CC(O)(CC(=O)OB(O)OB(O)OC(=O)OB(O)OB(O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H18B4O23.2Na.2H/c18-5(19)1-12(29,9(24)25)3-7(22)35-14(31)39-16(33)37-11(28)38-17(34)40-15(32)36-8(23)4-13(30,10(26)27)2-6(20)21;;;;/h29-34H,1-4H2,(H,18,19)(H,20,21)(H,24,25)(H,26,27);;;;/q;2*+1;2*-1
InChIKeyASTDNUUMCIUFNV-UHFFFAOYSA-N
MW633.51 g/mol
LogP-12.24
Rot. Bonds18

About disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (PubChem CID 173126001) has the molecular formula C13H20B4Na2O23 and a molecular weight of 633.51 g/mol. Its IUPAC name is disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.

Molecular Properties

Compound Namedisodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
PubChem CID173126001
Molecular FormulaC13H20B4Na2O23
Molecular Weight633.51 g/mol
Exact Mass634.06
IUPAC Namedisodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
SMILESO=C(O)CC(O)(CC(=O)OB(O)OB(O)OC(=O)OB(O)OB(O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H18B4O23.2Na.2H/c18-5(19)1-12(29,9(24)25)3-7(22)35-14(31)39-16(33)37-11(28)38-17(34)40-15(32)36-8(23)4-13(30,10(26)27)2-6(20)21;;;;/h29-34H,1-4H2,(H,18,19)(H,20,21)(H,24,25)(H,26,27);;;;/q;2*+1;2*-1
InChIKeyASTDNUUMCIUFNV-UHFFFAOYSA-N
XLogP-12.24
TPSA377.17 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.51
LogP ≤ 5-12.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride 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-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 87318020
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 173025138
CID 173238603
CID 173238603
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516
sodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 174482956
sodium;butanedioic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173061207
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron;hydrate
CID 174869049
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
potassium;hydride;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173087123

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The IUPAC name of disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (CID 173126001) is disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.
What is the SMILES notation for disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The canonical SMILES for disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is O=C(O)CC(O)(CC(=O)OB(O)OB(O)OC(=O)OB(O)OB(O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The InChIKey is ASTDNUUMCIUFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18B4O23.2Na.2H/c18-5(19)1-12(29,9(24)25)3-7(22)35-14(31)39-16(33)37-11(28)38-17(34)40-15(32)36-8(23)4-13(30,10(26)27)2-6(20)21;;;;/h29-34H,1-4H2,(H,18,19)(H,20,21)(H,24,25)(H,26,27);;;;/q;2*+1;2*-1.
What are the key properties of disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride has a molecular weight of 633.51 g/mol, XLogP of -12.24, 18 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is sourced from PubChem (CID 173126001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).