(2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate

C11H16FNO8 — CID 137349171

IUPAC(2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(C(=O)[O-])=[O+][C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H16FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-8,10,14,16-18H,2H2,1H3,(H-,13,15,19,20)/t4-,5-,6-,7-,8+,10-/m1/s1
InChIKeyOXSMZBYWMIZHJQ-LNSOWFDVSA-N
MW309.25 g/mol
LogP-4.86
Rot. Bonds5

About (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate

(2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate (PubChem CID 137349171) has the molecular formula C11H16FNO8 and a molecular weight of 309.25 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate
PubChem CID137349171
Molecular FormulaC11H16FNO8
Molecular Weight309.25 g/mol
Exact Mass309.09
IUPAC Name(2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(C(=O)[O-])=[O+][C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H16FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-8,10,14,16-18H,2H2,1H3,(H-,13,15,19,20)/t4-,5-,6-,7-,8+,10-/m1/s1
InChIKeyOXSMZBYWMIZHJQ-LNSOWFDVSA-N
XLogP-4.86
TPSA161.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 5-4.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate with MolForge

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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
(3S,6R)-3-acetamido-1,6-difluoro-2-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 126723412
3-acetamido-4,5-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 71122588
methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139026026
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
N-[(2R,3R,4S,6S)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 156618959
[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
CID 118487179
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703
bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)
CID 14074707
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
5-acetamido-4-hydroxy-3-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 172546768
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate?
The IUPAC name of (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate (CID 137349171) is (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate.
What is the SMILES notation for (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate?
The canonical SMILES for (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate is CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(C(=O)[O-])=[O+][C@H]1[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate?
The InChIKey is OXSMZBYWMIZHJQ-LNSOWFDVSA-N. The full InChI is InChI=1S/C11H16FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-8,10,14,16-18H,2H2,1H3,(H-,13,15,19,20)/t4-,5-,6-,7-,8+,10-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate?
(2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate has a molecular weight of 309.25 g/mol, XLogP of -4.86, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-acetamido-5-fluoro-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate is sourced from PubChem (CID 137349171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).