2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide

C14H26N4O11 — CID 130183683

IUPAC2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide
SMILESNNC(=O)CC1O[C@H](O[C@H]2OC(CC(=O)NN)[C@@H](O)C(O)C2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C14H26N4O11/c15-17-5(19)1-3-7(21)9(23)11(25)13(27-3)29-14-12(26)10(24)8(22)4(28-14)2-6(20)18-16/h3-4,7-14,21-26H,1-2,15-16H2,(H,17,19)(H,18,20)/t3?,4?,7-,8-,9?,10?,11?,12?,13-,14-/m1/s1
InChIKeyFONNNGLQVABUAG-RBRVEBJUSA-N
MW426.38 g/mol
LogP-6.62
Rot. Bonds6

About 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide

2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide (PubChem CID 130183683) has the molecular formula C14H26N4O11 and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide.

Molecular Properties

Compound Name2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide
PubChem CID130183683
Molecular FormulaC14H26N4O11
Molecular Weight426.38 g/mol
Exact Mass426.16
IUPAC Name2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide
SMILESNNC(=O)CC1O[C@H](O[C@H]2OC(CC(=O)NN)[C@@H](O)C(O)C2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C14H26N4O11/c15-17-5(19)1-3-7(21)9(23)11(25)13(27-3)29-14-12(26)10(24)8(22)4(28-14)2-6(20)18-16/h3-4,7-14,21-26H,1-2,15-16H2,(H,17,19)(H,18,20)/t3?,4?,7-,8-,9?,10?,11?,12?,13-,14-/m1/s1
InChIKeyFONNNGLQVABUAG-RBRVEBJUSA-N
XLogP-6.62
TPSA259.31 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.38
LogP ≤ 5-6.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-methylacetamide
CID 134517729
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(3S,6R)-2-(aminooxymethyl)-6-[(2R,4S)-5-(aminooxymethyl)-3,4-dihydroxyoxolan-2-yl]oxyoxane-3,4,5-triol
CID 163807819
(2R,3S,4S,5R,6R)-2-(azidomethyl)-6-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 15954113
(3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 163757656
(2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 176639100

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide?
The IUPAC name of 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide (CID 130183683) is 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide.
What is the SMILES notation for 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide?
The canonical SMILES for 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide is NNC(=O)CC1O[C@H](O[C@H]2OC(CC(=O)NN)[C@@H](O)C(O)C2O)C(O)C(O)[C@@H]1O.
What is the InChIKey of 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide?
The InChIKey is FONNNGLQVABUAG-RBRVEBJUSA-N. The full InChI is InChI=1S/C14H26N4O11/c15-17-5(19)1-3-7(21)9(23)11(25)13(27-3)29-14-12(26)10(24)8(22)4(28-14)2-6(20)18-16/h3-4,7-14,21-26H,1-2,15-16H2,(H,17,19)(H,18,20)/t3?,4?,7-,8-,9?,10?,11?,12?,13-,14-/m1/s1.
What are the key properties of 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide?
2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide has a molecular weight of 426.38 g/mol, XLogP of -6.62, 6 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-6-[(2R,5S)-6-(2-hydrazinyl-2-oxoethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetohydrazide is sourced from PubChem (CID 130183683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).