disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal

C18H29Na2O24P — CID 175512394

IUPACdisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.O=P([O-])(O)O.[Na+].[Na+]
InChIInChI=1S/2C6H8O7.C6H12O6.2Na.H3O4P/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;;;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3-6,8-12H,2H2;;;(H3,1,2,3,4)/q;;;2*+1;/p-2
InChIKeyQGFWVXLTIDKQIJ-UHFFFAOYSA-L
MW706.36 g/mol
LogP-14.76
Rot. Bonds15

About disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal

disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175512394) has the molecular formula C18H29Na2O24P and a molecular weight of 706.36 g/mol. Its IUPAC name is disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namedisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal
PubChem CID175512394
Molecular FormulaC18H29Na2O24P
Molecular Weight706.36 g/mol
Exact Mass706.06
IUPAC Namedisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.O=P([O-])(O)O.[Na+].[Na+]
InChIInChI=1S/2C6H8O7.C6H12O6.2Na.H3O4P/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;;;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3-6,8-12H,2H2;;;(H3,1,2,3,4)/q;;;2*+1;/p-2
InChIKeyQGFWVXLTIDKQIJ-UHFFFAOYSA-L
XLogP-14.76
TPSA465.90 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.36
LogP ≤ 5-14.76
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174335379
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160666361
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
CID 140592938
trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride
CID 163887457
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid
CID 157246185
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
CID 174594443
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
CID 19360003
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
CID 163677302

Frequently Asked Questions

What is the IUPAC name of disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal (CID 175512394) is disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.O=P([O-])(O)O.[Na+].[Na+].
What is the InChIKey of disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is QGFWVXLTIDKQIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8O7.C6H12O6.2Na.H3O4P/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;;;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3-6,8-12H,2H2;;;(H3,1,2,3,4)/q;;;2*+1;/p-2.
What are the key properties of disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal?
disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 706.36 g/mol, XLogP of -14.76, 15 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175512394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).