phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate

C6H13O10P — CID 87139786

IUPACphosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H13O10P/c7-1-2(8)3(9)4(10)5(11)6(12)16-17(13,14)15/h2-5,7-11H,1H2,(H2,13,14,15)/t2-,3-,4+,5+/m0/s1
InChIKeyIMLGFCBIORERST-QMKXCQHVSA-N
MW276.13 g/mol
LogP-3.94
Rot. Bonds6

About phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate

phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 87139786) has the molecular formula C6H13O10P and a molecular weight of 276.13 g/mol. Its IUPAC name is phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Namephosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID87139786
Molecular FormulaC6H13O10P
Molecular Weight276.13 g/mol
Exact Mass276.02
IUPAC Namephosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H13O10P/c7-1-2(8)3(9)4(10)5(11)6(12)16-17(13,14)15/h2-5,7-11H,1H2,(H2,13,14,15)/t2-,3-,4+,5+/m0/s1
InChIKeyIMLGFCBIORERST-QMKXCQHVSA-N
XLogP-3.94
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.13
LogP ≤ 5-3.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[[(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
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate
CID 88507954
(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
CID 57055187
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
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174384269

Frequently Asked Questions

What is the IUPAC name of phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate (CID 87139786) is phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate is O=C(OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is IMLGFCBIORERST-QMKXCQHVSA-N. The full InChI is InChI=1S/C6H13O10P/c7-1-2(8)3(9)4(10)5(11)6(12)16-17(13,14)15/h2-5,7-11H,1H2,(H2,13,14,15)/t2-,3-,4+,5+/m0/s1.
What are the key properties of phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate?
phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 276.13 g/mol, XLogP of -3.94, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 87139786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).