N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide

C23H33FN2O10 — CID 3081643

IUPACN-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H33FN2O10/c1-11(28)25-17-20(31)16(24)14(8-27)35-22(17)34-10-15-19(30)21(32)18(26-12(2)29)23(36-15)33-9-13-6-4-3-5-7-13/h3-7,14-23,27,30-32H,8-10H2,1-2H3,(H,25,28)(H,26,29)/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-/m1/s1
InChIKeyPOYIBRAGZANVDT-FBDIQVNCSA-N
MW516.52 g/mol
LogP-1.91
Rot. Bonds9

About N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide (PubChem CID 3081643) has the molecular formula C23H33FN2O10 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
PubChem CID3081643
Molecular FormulaC23H33FN2O10
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC NameN-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H33FN2O10/c1-11(28)25-17-20(31)16(24)14(8-27)35-22(17)34-10-15-19(30)21(32)18(26-12(2)29)23(36-15)33-9-13-6-4-3-5-7-13/h3-7,14-23,27,30-32H,8-10H2,1-2H3,(H,25,28)(H,26,29)/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-/m1/s1
InChIKeyPOYIBRAGZANVDT-FBDIQVNCSA-N
XLogP-1.91
TPSA176.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide (CID 3081643) is N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
The InChIKey is POYIBRAGZANVDT-FBDIQVNCSA-N. The full InChI is InChI=1S/C23H33FN2O10/c1-11(28)25-17-20(31)16(24)14(8-27)35-22(17)34-10-15-19(30)21(32)18(26-12(2)29)23(36-15)33-9-13-6-4-3-5-7-13/h3-7,14-23,27,30-32H,8-10H2,1-2H3,(H,25,28)(H,26,29)/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide has a molecular weight of 516.52 g/mol, XLogP of -1.91, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide is sourced from PubChem (CID 3081643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).