[(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

C13H16N2O7 — CID 6921837

IUPAC[(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O/N=C1/O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16N2O7/c16-6-8-9(17)10(18)11(19)12(21-8)15-22-13(20)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)/b15-12+/t8-,9-,10-,11-/m0/s1
InChIKeyGPIOBIZYEXDBSE-NXPFXDRFSA-N
MW312.28 g/mol
LogP-0.98
Rot. Bonds3

About [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

[(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate (PubChem CID 6921837) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
PubChem CID6921837
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name[(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O/N=C1/O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16N2O7/c16-6-8-9(17)10(18)11(19)12(21-8)15-22-13(20)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)/b15-12+/t8-,9-,10-,11-/m0/s1
InChIKeyGPIOBIZYEXDBSE-NXPFXDRFSA-N
XLogP-0.98
TPSA140.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate?
The IUPAC name of [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate (CID 6921837) is [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate?
The canonical SMILES for [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate is O=C(Nc1ccccc1)O/N=C1/O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate?
The InChIKey is GPIOBIZYEXDBSE-NXPFXDRFSA-N. The full InChI is InChI=1S/C13H16N2O7/c16-6-8-9(17)10(18)11(19)12(21-8)15-22-13(20)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)/b15-12+/t8-,9-,10-,11-/m0/s1.
What are the key properties of [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate?
[(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate has a molecular weight of 312.28 g/mol, XLogP of -0.98, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 6921837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).