[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate

C14H19NO7 — CID 131864914

IUPAC[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate
SMILESO=C(Cc1ccccc1)ON[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19NO7/c16-7-9-12(18)13(19)11(14(20)21-9)15-22-10(17)6-8-4-2-1-3-5-8/h1-5,9,11-16,18-20H,6-7H2/t9-,11-,12-,13-,14?/m1/s1
InChIKeyKBVAZMOWOVUDOC-NKLQQJLKSA-N
MW313.31 g/mol
LogP-1.92
Rot. Bonds5

About [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate

[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate (PubChem CID 131864914) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate.

Molecular Properties

Compound Name[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate
PubChem CID131864914
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate
SMILESO=C(Cc1ccccc1)ON[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19NO7/c16-7-9-12(18)13(19)11(14(20)21-9)15-22-10(17)6-8-4-2-1-3-5-8/h1-5,9,11-16,18-20H,6-7H2/t9-,11-,12-,13-,14?/m1/s1
InChIKeyKBVAZMOWOVUDOC-NKLQQJLKSA-N
XLogP-1.92
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R,6R)-3-(benzylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11565251
2-phenylmethoxy-N-[(3R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718672
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium
CID 171417908
2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11058769

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate?
The IUPAC name of [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate (CID 131864914) is [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate.
What is the SMILES notation for [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate?
The canonical SMILES for [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate is O=C(Cc1ccccc1)ON[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate?
The InChIKey is KBVAZMOWOVUDOC-NKLQQJLKSA-N. The full InChI is InChI=1S/C14H19NO7/c16-7-9-12(18)13(19)11(14(20)21-9)15-22-10(17)6-8-4-2-1-3-5-8/h1-5,9,11-16,18-20H,6-7H2/t9-,11-,12-,13-,14?/m1/s1.
What are the key properties of [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate?
[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate has a molecular weight of 313.31 g/mol, XLogP of -1.92, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] 2-phenylacetate is sourced from PubChem (CID 131864914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).