2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate

C6H16O13P2 — CID 135285818

IUPAC2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
SMILESO=CC(O)C(O)C(O)C(O)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12O6.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)
InChIKeyRGOFBPTWSOFRNJ-UHFFFAOYSA-N
MW358.13 g/mol
LogP-4.19
Rot. Bonds7

About 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate

2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate (PubChem CID 135285818) has the molecular formula C6H16O13P2 and a molecular weight of 358.13 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
PubChem CID135285818
Molecular FormulaC6H16O13P2
Molecular Weight358.13 g/mol
Exact Mass358.01
IUPAC Name2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate
SMILESO=CC(O)C(O)C(O)C(O)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12O6.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)
InChIKeyRGOFBPTWSOFRNJ-UHFFFAOYSA-N
XLogP-4.19
TPSA242.51 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.13
LogP ≤ 5-4.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 175070891
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
(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,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
CID 19360003
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298
2,3,4,5,6-pentahydroxyhexanal;pentane-1,2,3,4,5-pentol
CID 22593493

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate (CID 135285818) is 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate is O=CC(O)C(O)C(O)C(O)CO.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate?
The InChIKey is RGOFBPTWSOFRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.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).
What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate?
2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate has a molecular weight of 358.13 g/mol, XLogP of -4.19, 7 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanal;phosphono dihydrogen phosphate is sourced from PubChem (CID 135285818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).