[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate

C7H13O10P-2 — CID 46878581

IUPAC[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
SMILESO=P([O-])([O-])OC1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1
InChIKeyKMEJCSKJXSBBAN-NNPWBXLPSA-L
MW288.15 g/mol
LogP-5.01
Rot. Bonds4

About [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate

[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate (PubChem CID 46878581) has the molecular formula C7H13O10P-2 and a molecular weight of 288.15 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
PubChem CID46878581
Molecular FormulaC7H13O10P-2
Molecular Weight288.15 g/mol
Exact Mass288.03
IUPAC Name[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
SMILESO=P([O-])([O-])OC1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1
InChIKeyKMEJCSKJXSBBAN-NNPWBXLPSA-L
XLogP-5.01
TPSA182.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 5-5.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate
CID 101460402
[(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
CID 90658583
(2R,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-6-methoxyoxane-3,4,5-triol
CID 18664777
disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 163203406
disodium;[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67062915
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23421196
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 25244208
[(2R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 134692034
[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxy-oxophosphanium
CID 175617994
(2R,3S,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 130444434
[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate
CID 91851565
dipotassium;[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 135397146

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?
The IUPAC name of [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate (CID 46878581) is [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate.
What is the SMILES notation for [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?
The canonical SMILES for [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate is O=P([O-])([O-])OC1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?
The InChIKey is KMEJCSKJXSBBAN-NNPWBXLPSA-L. The full InChI is InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1.
What are the key properties of [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?
[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate has a molecular weight of 288.15 g/mol, XLogP of -5.01, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate is sourced from PubChem (CID 46878581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).