[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H24O19P2 — CID 87961850

IUPAC[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OP(=O)(O)O[C@@H]([C@H](O)[C@@H](O)C(=O)OP(=O)(O)O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H24O19P2/c13-1-3(15)5(17)6(18)8(20)12(23)31-33(27,28)29-10(4(16)2-14)7(19)9(21)11(22)30-32(24,25)26/h3-10,13-21H,1-2H2,(H,27,28)(H2,24,25,26)/t3-,4-,5-,6+,7-,8-,9-,10-/m1/s1
InChIKeyPJKJMJWYJLBSSW-GKYTZBSQSA-N
MW534.25 g/mol
LogP-6.84
Rot. Bonds14

About [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 87961850) has the molecular formula C12H24O19P2 and a molecular weight of 534.25 g/mol. Its IUPAC name is [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID87961850
Molecular FormulaC12H24O19P2
Molecular Weight534.25 g/mol
Exact Mass534.04
IUPAC Name[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OP(=O)(O)O[C@@H]([C@H](O)[C@@H](O)C(=O)OP(=O)(O)O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H24O19P2/c13-1-3(15)5(17)6(18)8(20)12(23)31-33(27,28)29-10(4(16)2-14)7(19)9(21)11(22)30-32(24,25)26/h3-10,13-21H,1-2H2,(H,27,28)(H2,24,25,26)/t3-,4-,5-,6+,7-,8-,9-,10-/m1/s1
InChIKeyPJKJMJWYJLBSSW-GKYTZBSQSA-N
XLogP-6.84
TPSA338.73 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.25
LogP ≤ 5-6.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 87139786
[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87521416
phosphono (2R,3S,4R,5R)-6-amino-2,3,4,5-tetrahydroxyhexanoate
CID 87093612
(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
CID 57055187
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate
CID 88507954
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] phosphate
CID 23421203
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 87961850) is [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C(OP(=O)(O)O[C@@H]([C@H](O)[C@@H](O)C(=O)OP(=O)(O)O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is PJKJMJWYJLBSSW-GKYTZBSQSA-N. The full InChI is InChI=1S/C12H24O19P2/c13-1-3(15)5(17)6(18)8(20)12(23)31-33(27,28)29-10(4(16)2-14)7(19)9(21)11(22)30-32(24,25)26/h3-10,13-21H,1-2H2,(H,27,28)(H2,24,25,26)/t3-,4-,5-,6+,7-,8-,9-,10-/m1/s1.
What are the key properties of [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 534.25 g/mol, XLogP of -6.84, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 87961850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).