1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

C8H15NO7 — CID 140653624

IUPAC1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESCC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1(N)O
InChIInChI=1S/C8H15NO7/c1-3(11)8(15)7(9,14)6(13)5(12)4(2-10)16-8/h4-6,10,12-15H,2,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1
InChIKeyNSEPIMSRQCBUTF-CBQIKETKSA-N
MW237.21 g/mol
LogP-3.98
Rot. Bonds2

About 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (PubChem CID 140653624) has the molecular formula C8H15NO7 and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
PubChem CID140653624
Molecular FormulaC8H15NO7
Molecular Weight237.21 g/mol
Exact Mass237.08
IUPAC Name1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESCC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1(N)O
InChIInChI=1S/C8H15NO7/c1-3(11)8(15)7(9,14)6(13)5(12)4(2-10)16-8/h4-6,10,12-15H,2,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1
InChIKeyNSEPIMSRQCBUTF-CBQIKETKSA-N
XLogP-3.98
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.21
LogP ≤ 5-3.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 141213691
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
(3R,4S,5R)-2-amino-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 57244459
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
1-[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 18650344
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
(2R,5R)-2-amino-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 129088013
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 54299444
1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
CID 141008543

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (CID 140653624) is 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is CC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1(N)O.
What is the InChIKey of 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The InChIKey is NSEPIMSRQCBUTF-CBQIKETKSA-N. The full InChI is InChI=1S/C8H15NO7/c1-3(11)8(15)7(9,14)6(13)5(12)4(2-10)16-8/h4-6,10,12-15H,2,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone has a molecular weight of 237.21 g/mol, XLogP of -3.98, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is sourced from PubChem (CID 140653624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).