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

C28H33NO6P+ — CID 101349422

IUPAC[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium
SMILESO=C(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H32NO6P/c30-19-23-26(32)27(33)25(28(34)35-23)29-24(31)17-10-18-36(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25-28,30,32-34H,10,17-19H2/p+1/t23-,25-,26-,27-,28?/m1/s1
InChIKeyOGKNJXJCAKAHIY-KICATWCFSA-O
MW510.55 g/mol
LogP0.68
Rot. Bonds9

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

[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium (PubChem CID 101349422) has the molecular formula C28H33NO6P+ and a molecular weight of 510.55 g/mol. Its IUPAC name is [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium
PubChem CID101349422
Molecular FormulaC28H33NO6P+
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium
SMILESO=C(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H32NO6P/c30-19-23-26(32)27(33)25(28(34)35-23)29-24(31)17-10-18-36(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25-28,30,32-34H,10,17-19H2/p+1/t23-,25-,26-,27-,28?/m1/s1
InChIKeyOGKNJXJCAKAHIY-KICATWCFSA-O
XLogP0.68
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 3678684
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
2-phenylmethoxy-N-[(3R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718672
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid
CID 20793793
4-oxo-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 91483902
4-oxo-N-[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 59064645
4-oxo-N-[(2S,3R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 58545355
(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
CID 70441816
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-7-phenylheptanamide
CID 155119108

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium?
The IUPAC name of [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium (CID 101349422) is [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium.
What is the SMILES notation for [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium?
The canonical SMILES for [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium is O=C(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium?
The InChIKey is OGKNJXJCAKAHIY-KICATWCFSA-O. The full InChI is InChI=1S/C28H32NO6P/c30-19-23-26(32)27(33)25(28(34)35-23)29-24(31)17-10-18-36(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,25-28,30,32-34H,10,17-19H2/p+1/t23-,25-,26-,27-,28?/m1/s1.
What are the key properties of [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium?
[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium has a molecular weight of 510.55 g/mol, XLogP of 0.68, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium is sourced from PubChem (CID 101349422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).