[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide

C16H25N3O10 — CID 163171735

IUPAC[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide
SMILESCC(=O)OC[C@@H]1O[C@@H](OCCN[NH+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H25N3O10/c1-8(20)25-7-12-13(26-9(2)21)14(27-10(3)22)15(28-11(4)23)16(29-12)24-6-5-18-19-17/h12-16,19H,5-7H2,1-4H3,(H-,17,18)/t12-,13-,14-,15-,16+/m0/s1
InChIKeyVQGCXZAIPWNBOL-UVPYHEFZSA-N
MW419.39 g/mol
LogP-2.31
Rot. Bonds10

About [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide

[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide (PubChem CID 163171735) has the molecular formula C16H25N3O10 and a molecular weight of 419.39 g/mol. Its IUPAC name is [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide.

Molecular Properties

Compound Name[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide
PubChem CID163171735
Molecular FormulaC16H25N3O10
Molecular Weight419.39 g/mol
Exact Mass419.15
IUPAC Name[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide
SMILESCC(=O)OC[C@@H]1O[C@@H](OCCN[NH+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H25N3O10/c1-8(20)25-7-12-13(26-9(2)21)14(27-10(3)22)15(28-11(4)23)16(29-12)24-6-5-18-19-17/h12-16,19H,5-7H2,1-4H3,(H-,17,18)/t12-,13-,14-,15-,16+/m0/s1
InChIKeyVQGCXZAIPWNBOL-UVPYHEFZSA-N
XLogP-2.31
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
CID 132555462
[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylhydrazinylidene]azanide
CID 163171736
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
CID 11113138
[(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
CID 131700235
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
CID 101089484

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide?
The IUPAC name of [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide (CID 163171735) is [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide.
What is the SMILES notation for [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide?
The canonical SMILES for [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide is CC(=O)OC[C@@H]1O[C@@H](OCCN[NH+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide?
The InChIKey is VQGCXZAIPWNBOL-UVPYHEFZSA-N. The full InChI is InChI=1S/C16H25N3O10/c1-8(20)25-7-12-13(26-9(2)21)14(27-10(3)22)15(28-11(4)23)16(29-12)24-6-5-18-19-17/h12-16,19H,5-7H2,1-4H3,(H-,17,18)/t12-,13-,14-,15-,16+/m0/s1.
What are the key properties of [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide?
[2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide has a molecular weight of 419.39 g/mol, XLogP of -2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]azaniumylideneazanide is sourced from PubChem (CID 163171735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).