N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane

C20H39N2NiO5P — CID 59949810

IUPACN-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane
SMILESCC(=O)NC1C(COPOCCC#N)O[C@H](CO)[C@@H](C)[C@@H]1C.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C14H25N2O5P.2C3H7.Ni/c1-9-10(2)14(16-11(3)18)13(21-12(9)7-17)8-20-22-19-6-4-5-15;2*1-3-2;/h9-10,12-14,17,22H,4,6-8H2,1-3H3,(H,16,18);2*1,3H2,2H3;/q;2*-1;+2/t9-,10-,12+,13?,14?;;;/m0.../s1
InChIKeyCUWOMJVBFRDHLS-CRWGWTGLSA-N
MW477.21 g/mol
LogP3.44
Rot. Bonds8

About N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane

N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane (PubChem CID 59949810) has the molecular formula C20H39N2NiO5P and a molecular weight of 477.21 g/mol. Its IUPAC name is N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane.

Molecular Properties

Compound NameN-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane
PubChem CID59949810
Molecular FormulaC20H39N2NiO5P
Molecular Weight477.21 g/mol
Exact Mass476.20
IUPAC NameN-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane
SMILESCC(=O)NC1C(COPOCCC#N)O[C@H](CO)[C@@H](C)[C@@H]1C.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C14H25N2O5P.2C3H7.Ni/c1-9-10(2)14(16-11(3)18)13(21-12(9)7-17)8-20-22-19-6-4-5-15;2*1-3-2;/h9-10,12-14,17,22H,4,6-8H2,1-3H3,(H,16,18);2*1,3H2,2H3;/q;2*-1;+2/t9-,10-,12+,13?,14?;;;/m0.../s1
InChIKeyCUWOMJVBFRDHLS-CRWGWTGLSA-N
XLogP3.44
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.21
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate
CID 59036447
N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413629
N-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413631
(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
CID 154621071
N-[(2R,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-2-(dimethylphosphanyloxymethyl)-4,5-dimethyloxan-3-yl]acetamide
CID 59036371
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 20760803
N-[(3R,4R,5R,6R)-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138493410
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
[(2R,6R)-5-acetamido-6-[[[(2R,6S)-6-[[[(2R,6R)-5-acetamido-6-[[[(2R,6S)-6-[[[(2R,6R)-5-acetamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxan-2-yl]methyl [(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl hydrogen phosphate
CID 59949819
N-[(2R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 54151858
N-[2-(cyanomethylsulfanyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59274064

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane?
The IUPAC name of N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane (CID 59949810) is N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane.
What is the SMILES notation for N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane?
The canonical SMILES for N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane is CC(=O)NC1C(COPOCCC#N)O[C@H](CO)[C@@H](C)[C@@H]1C.[CH2-]CC.[CH2-]CC.[Ni+2].
What is the InChIKey of N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane?
The InChIKey is CUWOMJVBFRDHLS-CRWGWTGLSA-N. The full InChI is InChI=1S/C14H25N2O5P.2C3H7.Ni/c1-9-10(2)14(16-11(3)18)13(21-12(9)7-17)8-20-22-19-6-4-5-15;2*1-3-2;/h9-10,12-14,17,22H,4,6-8H2,1-3H3,(H,16,18);2*1,3H2,2H3;/q;2*-1;+2/t9-,10-,12+,13?,14?;;;/m0.../s1.
What are the key properties of N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane?
N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane has a molecular weight of 477.21 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S,6S)-2-(2-cyanoethoxyphosphanyloxymethyl)-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl]acetamide;nickel(2+);propane is sourced from PubChem (CID 59949810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).