1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone

C8H15NO5 — CID 175945022

IUPAC1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
SMILESCC(=O)C1(O)O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C8H15NO5/c1-3-5(11)6(12)7(9)8(13,14-3)4(2)10/h3,5-7,11-13H,9H2,1-2H3/t3-,5-,6+,7+,8?/m1/s1
InChIKeyPRAKEZFYQAJEHH-PDMHJPEASA-N
MW205.21 g/mol
LogP-2.27
Rot. Bonds1

About 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone

1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone (PubChem CID 175945022) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
PubChem CID175945022
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
SMILESCC(=O)C1(O)O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1N
InChIInChI=1S/C8H15NO5/c1-3-5(11)6(12)7(9)8(13,14-3)4(2)10/h3,5-7,11-13H,9H2,1-2H3/t3-,5-,6+,7+,8?/m1/s1
InChIKeyPRAKEZFYQAJEHH-PDMHJPEASA-N
XLogP-2.27
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone with MolForge

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Related Compounds

1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
CID 141008543
[(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
CID 154409546
ethyl (2R,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolane-2-carboxylate
CID 143865006
[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 143948019
1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 141416489
(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-sulfonic acid
CID 166133374
(3S,5S)-6-methyloxane-2,2,3,4,5-pentol
CID 129203156
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 131739857
methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 141203963
(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 140684048
1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone
CID 57074984

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The IUPAC name of 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone (CID 175945022) is 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone is CC(=O)C1(O)O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1N.
What is the InChIKey of 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The InChIKey is PRAKEZFYQAJEHH-PDMHJPEASA-N. The full InChI is InChI=1S/C8H15NO5/c1-3-5(11)6(12)7(9)8(13,14-3)4(2)10/h3,5-7,11-13H,9H2,1-2H3/t3-,5-,6+,7+,8?/m1/s1.
What are the key properties of 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone has a molecular weight of 205.21 g/mol, XLogP of -2.27, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone is sourced from PubChem (CID 175945022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).