bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal

C6H19O22P5 — CID 175070891

IUPACbis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
SMILESO=CC(O)C(O)C(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12O6.H7O16P5/c7-1-3(9)5(11)6(12)4(10)2-8;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1,3-6,8-12H,2H2;(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6)
InChIKeySHBITRQFOGVIMY-UHFFFAOYSA-N
MW598.07 g/mol
LogP-3.84
Rot. Bonds13

About bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal

bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175070891) has the molecular formula C6H19O22P5 and a molecular weight of 598.07 g/mol. Its IUPAC name is bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namebis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
PubChem CID175070891
Molecular FormulaC6H19O22P5
Molecular Weight598.07 g/mol
Exact Mass597.91
IUPAC Namebis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
SMILESO=CC(O)C(O)C(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12O6.H7O16P5/c7-1-3(9)5(11)6(12)4(10)2-8;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1,3-6,8-12H,2H2;(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6)
InChIKeySHBITRQFOGVIMY-UHFFFAOYSA-N
XLogP-3.84
TPSA382.10 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.07
LogP ≤ 5-3.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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
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,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
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 bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal (CID 175070891) is bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal is O=CC(O)C(O)C(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is SHBITRQFOGVIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.H7O16P5/c7-1-3(9)5(11)6(12)4(10)2-8;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1,3-6,8-12H,2H2;(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6).
What are the key properties of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 598.07 g/mol, XLogP of -3.84, 13 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175070891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).