[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate

C6H13O8P — CID 15886560

IUPAC[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](O)[C@H](O)C[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O8P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4-,5-,6?/m0/s1
InChIKeyQSOXMPJYLQIUDI-QRXFDPRISA-N
MW244.14 g/mol
LogP-2.69
Rot. Bonds2

About [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate

[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate (PubChem CID 15886560) has the molecular formula C6H13O8P and a molecular weight of 244.14 g/mol. Its IUPAC name is [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
PubChem CID15886560
Molecular FormulaC6H13O8P
Molecular Weight244.14 g/mol
Exact Mass244.03
IUPAC Name[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](O)[C@H](O)C[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O8P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4-,5-,6?/m0/s1
InChIKeyQSOXMPJYLQIUDI-QRXFDPRISA-N
XLogP-2.69
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.14
LogP ≤ 5-2.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
[(2S,5S)-2,3-dihydroxy-6-oxabicyclo[3.1.1]heptan-7-yl] dihydrogen phosphate
CID 130980003
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153
methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
CID 18659642
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate
CID 102602068
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379839

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate (CID 15886560) is [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate is O=P(O)(O)OC1[C@@H](O)[C@H](O)C[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate?
The InChIKey is QSOXMPJYLQIUDI-QRXFDPRISA-N. The full InChI is InChI=1S/C6H13O8P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4-,5-,6?/m0/s1.
What are the key properties of [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate?
[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate has a molecular weight of 244.14 g/mol, XLogP of -2.69, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 15886560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).