[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate

C9H16N2O7 — CID 46174147

IUPAC[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate
SMILESCC(=O)N[C@H]1[C@@H](OC(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16N2O7/c1-3(13)11-5-7(15)6(14)4(2-12)17-8(5)18-9(10)16/h4-8,12,14-15H,2H2,1H3,(H2,10,16)(H,11,13)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyBMFDLZBABRHLIB-FMDGEEDCSA-N
MW264.23 g/mol
LogP-2.97
Rot. Bonds3

About [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate

[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate (PubChem CID 46174147) has the molecular formula C9H16N2O7 and a molecular weight of 264.23 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate
PubChem CID46174147
Molecular FormulaC9H16N2O7
Molecular Weight264.23 g/mol
Exact Mass264.10
IUPAC Name[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate
SMILESCC(=O)N[C@H]1[C@@H](OC(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16N2O7/c1-3(13)11-5-7(15)6(14)4(2-12)17-8(5)18-9(10)16/h4-8,12,14-15H,2H2,1H3,(H2,10,16)(H,11,13)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyBMFDLZBABRHLIB-FMDGEEDCSA-N
XLogP-2.97
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-2.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate (CID 46174147) is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate is CC(=O)N[C@H]1[C@@H](OC(N)=O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate?
The InChIKey is BMFDLZBABRHLIB-FMDGEEDCSA-N. The full InChI is InChI=1S/C9H16N2O7/c1-3(13)11-5-7(15)6(14)4(2-12)17-8(5)18-9(10)16/h4-8,12,14-15H,2H2,1H3,(H2,10,16)(H,11,13)/t4-,5-,6-,7-,8-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate?
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate has a molecular weight of 264.23 g/mol, XLogP of -2.97, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] carbamate is sourced from PubChem (CID 46174147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).