tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate

C6H12Na4O13P2 — CID 19360003

IUPACtetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
SMILESO=CC(O)C(O)C(O)C(O)CO.O=P([O-])([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H12O6.4Na.H4O7P2/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;1-8(2,3)7-9(4,5)6/h1,3-6,8-12H,2H2;;;;;(H2,1,2,3)(H2,4,5,6)/q;4*+1;/p-4
InChIKeyNNVXLQYSZIVDTF-UHFFFAOYSA-J
MW446.06 g/mol
LogP-18.70
Rot. Bonds7

About tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate

tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate (PubChem CID 19360003) has the molecular formula C6H12Na4O13P2 and a molecular weight of 446.06 g/mol. Its IUPAC name is tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate.

Molecular Properties

Compound Nametetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
PubChem CID19360003
Molecular FormulaC6H12Na4O13P2
Molecular Weight446.06 g/mol
Exact Mass445.93
IUPAC Nametetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
SMILESO=CC(O)C(O)C(O)C(O)CO.O=P([O-])([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H12O6.4Na.H4O7P2/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;1-8(2,3)7-9(4,5)6/h1,3-6,8-12H,2H2;;;;;(H2,1,2,3)(H2,4,5,6)/q;4*+1;/p-4
InChIKeyNNVXLQYSZIVDTF-UHFFFAOYSA-J
XLogP-18.70
TPSA253.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 5-18.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride
CID 163887457
2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
CID 135285818
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
magnesium;sodium;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one;phosphono phosphate;chloride
CID 174478675
trilithium;disodium;hydride;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173441744
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate?
The IUPAC name of tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate (CID 19360003) is tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate.
What is the SMILES notation for tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate?
The canonical SMILES for tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate is O=CC(O)C(O)C(O)C(O)CO.O=P([O-])([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate?
The InChIKey is NNVXLQYSZIVDTF-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H12O6.4Na.H4O7P2/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;1-8(2,3)7-9(4,5)6/h1,3-6,8-12H,2H2;;;;;(H2,1,2,3)(H2,4,5,6)/q;4*+1;/p-4.
What are the key properties of tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate?
tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate has a molecular weight of 446.06 g/mol, XLogP of -18.70, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate is sourced from PubChem (CID 19360003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).