methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium

C16H21N2O6+ — CID 171417908

IUPACmethylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium
SMILESC#[N+]Cc1cccc(CC(=O)N[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C16H20N2O6/c1-17-7-10-4-2-3-9(5-10)6-12(20)18-13-15(22)14(21)11(8-19)24-16(13)23/h1-5,11,13-16,19,21-23H,6-8H2/p+1/t11-,13+,14-,15-,16?/m1/s1
InChIKeySOANSQBSQBORDD-LIADDWGISA-O
MW337.35 g/mol
LogP-1.39
Rot. Bonds5

About methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium

methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium (PubChem CID 171417908) has the molecular formula C16H21N2O6+ and a molecular weight of 337.35 g/mol. Its IUPAC name is methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namemethylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium
PubChem CID171417908
Molecular FormulaC16H21N2O6+
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Namemethylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium
SMILESC#[N+]Cc1cccc(CC(=O)N[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C16H20N2O6/c1-17-7-10-4-2-3-9(5-10)6-12(20)18-13-15(22)14(21)11(8-19)24-16(13)23/h1-5,11,13-16,19,21-23H,6-8H2/p+1/t11-,13+,14-,15-,16?/m1/s1
InChIKeySOANSQBSQBORDD-LIADDWGISA-O
XLogP-1.39
TPSA123.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium with MolForge

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Related Compounds

2-phenylmethoxy-N-[(3R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718672
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
N-[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 11845328
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide;hydrochloride
CID 132775552
2-fluoro-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102170219
2-sulfanyl-N-[(2S,3R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123446694
2-sulfanyl-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138986916
2-fluoro-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 12896786
3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533973
3-bromo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533961
2-azido-N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718648
2-azido-N-[(2R,3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91032840

Frequently Asked Questions

What is the IUPAC name of methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium?
The IUPAC name of 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) is methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium.
What is the SMILES notation for methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium?
The canonical SMILES for methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium is C#[N+]Cc1cccc(CC(=O)N[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium?
The InChIKey is SOANSQBSQBORDD-LIADDWGISA-O. The full InChI is InChI=1S/C16H20N2O6/c1-17-7-10-4-2-3-9(5-10)6-12(20)18-13-15(22)14(21)11(8-19)24-16(13)23/h1-5,11,13-16,19,21-23H,6-8H2/p+1/t11-,13+,14-,15-,16?/m1/s1.
What are the key properties of methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium?
methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium has a molecular weight of 337.35 g/mol, XLogP of -1.39, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylidyne-[[3-[2-oxo-2-[[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]phenyl]methyl]azanium is sourced from PubChem (CID 171417908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).