[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate

C18H26FO12PS — CID 132608779

IUPAC[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate
SMILESO=P(O)(OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F
InChIInChI=1S/C18H26FO12PS/c19-11-14(23)12(21)9(6-20)29-17(11)31-32(26,27)28-7-10-13(22)15(24)16(25)18(30-10)33-8-4-2-1-3-5-8/h1-5,9-18,20-25H,6-7H2,(H,26,27)/t9-,10-,11+,12-,13-,14-,15+,16+,17-,18-/m1/s1
InChIKeyJBSHZFSBSZXOBZ-VIVGPOPYSA-N
MW516.43 g/mol
LogP-1.50
Rot. Bonds8

About [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate

[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate (PubChem CID 132608779) has the molecular formula C18H26FO12PS and a molecular weight of 516.43 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate
PubChem CID132608779
Molecular FormulaC18H26FO12PS
Molecular Weight516.43 g/mol
Exact Mass516.09
IUPAC Name[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate
SMILESO=P(O)(OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F
InChIInChI=1S/C18H26FO12PS/c19-11-14(23)12(21)9(6-20)29-17(11)31-32(26,27)28-7-10-13(22)15(24)16(25)18(30-10)33-8-4-2-1-3-5-8/h1-5,9-18,20-25H,6-7H2,(H,26,27)/t9-,10-,11+,12-,13-,14-,15+,16+,17-,18-/m1/s1
InChIKeyJBSHZFSBSZXOBZ-VIVGPOPYSA-N
XLogP-1.50
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 5-1.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177480972
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11250350
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71725197
dibenzyl [(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 56840465
(2R,3R,4S,5R,6S)-2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol;(2R,3R,4S,5R,6S)-4-fluoro-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 167531782
CID 131864701
CID 131864701
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10760724

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate (CID 132608779) is [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate is O=P(O)(OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate?
The InChIKey is JBSHZFSBSZXOBZ-VIVGPOPYSA-N. The full InChI is InChI=1S/C18H26FO12PS/c19-11-14(23)12(21)9(6-20)29-17(11)31-32(26,27)28-7-10-13(22)15(24)16(25)18(30-10)33-8-4-2-1-3-5-8/h1-5,9-18,20-25H,6-7H2,(H,26,27)/t9-,10-,11+,12-,13-,14-,15+,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate?
[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate has a molecular weight of 516.43 g/mol, XLogP of -1.50, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 132608779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).