trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C6H11Na3O14P2 — CID 174826571

IUPACtrisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=CC(O)C(O)C(O)C(O)C(=O)O.O=P([O-])([O-])OP(=O)([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H10O7.3Na.H4O7P2/c7-1-2(8)3(9)4(10)5(11)6(12)13;;;;1-8(2,3)7-9(4,5)6/h1-5,8-11H,(H,12,13);;;;(H2,1,2,3)(H2,4,5,6)/q;3*+1;/p-3
InChIKeyKVJBGAAVYYYYPF-UHFFFAOYSA-K
MW438.06 g/mol
LogP-14.98
Rot. Bonds7

About trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid

trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 174826571) has the molecular formula C6H11Na3O14P2 and a molecular weight of 438.06 g/mol. Its IUPAC name is trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Nametrisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID174826571
Molecular FormulaC6H11Na3O14P2
Molecular Weight438.06 g/mol
Exact Mass437.93
IUPAC Nametrisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=CC(O)C(O)C(O)C(O)C(=O)O.O=P([O-])([O-])OP(=O)([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H10O7.3Na.H4O7P2/c7-1-2(8)3(9)4(10)5(11)6(12)13;;;;1-8(2,3)7-9(4,5)6/h1-5,8-11H,(H,12,13);;;;(H2,1,2,3)(H2,4,5,6)/q;3*+1;/p-3
InChIKeyKVJBGAAVYYYYPF-UHFFFAOYSA-K
XLogP-14.98
TPSA268.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.06
LogP ≤ 5-14.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate
CID 21145067
potassium;cobalt(2+);tris((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate);heptakis((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid)
CID 161254987
sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174175458
2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612
tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
CID 19360003
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540
iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266
bis((2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 158898171
magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride
CID 174478675
trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate
CID 158298234

Frequently Asked Questions

What is the IUPAC name of trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 174826571) is trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=CC(O)C(O)C(O)C(O)C(=O)O.O=P([O-])([O-])OP(=O)([O-])O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is KVJBGAAVYYYYPF-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H10O7.3Na.H4O7P2/c7-1-2(8)3(9)4(10)5(11)6(12)13;;;;1-8(2,3)7-9(4,5)6/h1-5,8-11H,(H,12,13);;;;(H2,1,2,3)(H2,4,5,6)/q;3*+1;/p-3.
What are the key properties of trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 438.06 g/mol, XLogP of -14.98, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[hydroxy(oxido)phosphoryl] phosphate;2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 174826571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).