[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite

C11H17FNO11S- — CID 118487179

IUPAC[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](OS(=O)[O-])(C(=O)O)[C@@H](F)C1O
InChIInChI=1S/C11H18FNO11S/c1-3(15)13-5-7(18)9(12)11(10(19)20,24-25(21)22)23-8(5)6(17)4(16)2-14/h4-9,14,16-18H,2H2,1H3,(H,13,15)(H,19,20)(H,21,22)/p-1/t4-,5-,6-,7?,8?,9+,11-/m1/s1
InChIKeyDEZHYWHJGOGYTJ-PGRFUPHRSA-M
MW390.32 g/mol
LogP-4.11
Rot. Bonds7

About [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite

[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite (PubChem CID 118487179) has the molecular formula C11H17FNO11S- and a molecular weight of 390.32 g/mol. Its IUPAC name is [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite.

Molecular Properties

Compound Name[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
PubChem CID118487179
Molecular FormulaC11H17FNO11S-
Molecular Weight390.32 g/mol
Exact Mass390.05
IUPAC Name[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](OS(=O)[O-])(C(=O)O)[C@@H](F)C1O
InChIInChI=1S/C11H18FNO11S/c1-3(15)13-5-7(18)9(12)11(10(19)20,24-25(21)22)23-8(5)6(17)4(16)2-14/h4-9,14,16-18H,2H2,1H3,(H,13,15)(H,19,20)(H,21,22)/p-1/t4-,5-,6-,7?,8?,9+,11-/m1/s1
InChIKeyDEZHYWHJGOGYTJ-PGRFUPHRSA-M
XLogP-4.11
TPSA205.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.32
LogP ≤ 5-4.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10690306
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 139783846
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 134937101
3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91253229

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite?
The IUPAC name of [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite (CID 118487179) is [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite.
What is the SMILES notation for [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite?
The canonical SMILES for [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](OS(=O)[O-])(C(=O)O)[C@@H](F)C1O.
What is the InChIKey of [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite?
The InChIKey is DEZHYWHJGOGYTJ-PGRFUPHRSA-M. The full InChI is InChI=1S/C11H18FNO11S/c1-3(15)13-5-7(18)9(12)11(10(19)20,24-25(21)22)23-8(5)6(17)4(16)2-14/h4-9,14,16-18H,2H2,1H3,(H,13,15)(H,19,20)(H,21,22)/p-1/t4-,5-,6-,7?,8?,9+,11-/m1/s1.
What are the key properties of [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite?
[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite has a molecular weight of 390.32 g/mol, XLogP of -4.11, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite is sourced from PubChem (CID 118487179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).