[(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium

C21H43N2O8+ — CID 164785071

IUPAC[(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
SMILESCC(C)(C)C[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC(C)(C)C)C(N)[C@H]2O)C([NH3+])[C@H]1O
InChIInChI=1S/C21H42N2O8/c1-20(2,3)7-10-11(8-24)28-18(13(22)15(10)26)30-17-12(9-25)29-19(14(23)16(17)27)31-21(4,5)6/h10-19,24-27H,7-9,22-23H2,1-6H3/p+1/t10-,11?,12?,13?,14?,15-,16+,17+,18-,19-/m0/s1
InChIKeyINPUNZXHIDFILH-QVEBSKKZSA-O
MW451.58 g/mol
LogP-1.67
Rot. Bonds6

About [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium

[(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium (PubChem CID 164785071) has the molecular formula C21H43N2O8+ and a molecular weight of 451.58 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium.

Molecular Properties

Compound Name[(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
PubChem CID164785071
Molecular FormulaC21H43N2O8+
Molecular Weight451.58 g/mol
Exact Mass451.30
IUPAC Name[(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
SMILESCC(C)(C)C[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC(C)(C)C)C(N)[C@H]2O)C([NH3+])[C@H]1O
InChIInChI=1S/C21H42N2O8/c1-20(2,3)7-10-11(8-24)28-18(13(22)15(10)26)30-17-12(9-25)29-19(14(23)16(17)27)31-21(4,5)6/h10-19,24-27H,7-9,22-23H2,1-6H3/p+1/t10-,11?,12?,13?,14?,15-,16+,17+,18-,19-/m0/s1
InChIKeyINPUNZXHIDFILH-QVEBSKKZSA-O
XLogP-1.67
TPSA171.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium with MolForge

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Related Compounds

(2S,3R,5R)-3-amino-2-[(3R,5R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-tert-butyl-6-(hydroxymethyl)oxan-4-ol
CID 58338801
[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]azanium
CID 153303924
5-amino-2-(hydroxymethyl)-3-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155117279
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
[5-[3-amino-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
CID 154010190
5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 155635351
(2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164812146
(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91278004
(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 90724646
(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91407540
(3S,4S,6S)-5-amino-6-[(3S,4S,6S)-5-amino-6-[(3S,4S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 121391399
(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3S,4S,5S,6S)-5-amino-6-[(2R,3R,4S,5S,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 102243342

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium?
The IUPAC name of [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium (CID 164785071) is [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium.
What is the SMILES notation for [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium?
The canonical SMILES for [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium is CC(C)(C)C[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC(C)(C)C)C(N)[C@H]2O)C([NH3+])[C@H]1O.
What is the InChIKey of [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium?
The InChIKey is INPUNZXHIDFILH-QVEBSKKZSA-O. The full InChI is InChI=1S/C21H42N2O8/c1-20(2,3)7-10-11(8-24)28-18(13(22)15(10)26)30-17-12(9-25)29-19(14(23)16(17)27)31-21(4,5)6/h10-19,24-27H,7-9,22-23H2,1-6H3/p+1/t10-,11?,12?,13?,14?,15-,16+,17+,18-,19-/m0/s1.
What are the key properties of [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium?
[(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium has a molecular weight of 451.58 g/mol, XLogP of -1.67, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-[(3S,4R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-5-(2,2-dimethylpropyl)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanium is sourced from PubChem (CID 164785071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).