(4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C11H18FNO9 — CID 151039810

IUPAC(4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)C1(F)[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)O
InChIInChI=1S/C11H18FNO9/c1-3(15)10(12)8(18)5(13)7(6(17)4(16)2-14)22-11(10,21)9(19)20/h4-8,14,16-18,21H,2,13H2,1H3,(H,19,20)/t4-,5+,6-,7-,8-,10?,11?/m1/s1
InChIKeyMBVOCRCPOYYIDB-LKDCVEAASA-N
MW327.26 g/mol
LogP-4.14
Rot. Bonds5

About (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 151039810) has the molecular formula C11H18FNO9 and a molecular weight of 327.26 g/mol. Its IUPAC name is (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID151039810
Molecular FormulaC11H18FNO9
Molecular Weight327.26 g/mol
Exact Mass327.10
IUPAC Name(4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)C1(F)[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)O
InChIInChI=1S/C11H18FNO9/c1-3(15)10(12)8(18)5(13)7(6(17)4(16)2-14)22-11(10,21)9(19)20/h4-8,14,16-18,21H,2,13H2,1H3,(H,19,20)/t4-,5+,6-,7-,8-,10?,11?/m1/s1
InChIKeyMBVOCRCPOYYIDB-LKDCVEAASA-N
XLogP-4.14
TPSA190.77 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 5-4.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

(4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid
CID 175724543
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175588449
(4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 175724480
(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
(4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 141019037
(4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169322100
(4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 170312989
(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175058181
5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360413
(4S,5R,6R)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174495811
methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 141373871

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 151039810) is (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)C1(F)[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)O.
What is the InChIKey of (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is MBVOCRCPOYYIDB-LKDCVEAASA-N. The full InChI is InChI=1S/C11H18FNO9/c1-3(15)10(12)8(18)5(13)7(6(17)4(16)2-14)22-11(10,21)9(19)20/h4-8,14,16-18,21H,2,13H2,1H3,(H,19,20)/t4-,5+,6-,7-,8-,10?,11?/m1/s1.
What are the key properties of (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 327.26 g/mol, XLogP of -4.14, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 151039810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).