[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate

C17H26N2O11S — CID 134936338

About [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate

[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate (PubChem CID 134936338) has the molecular formula C17H26N2O11S and a molecular weight of 466.47 g/mol. Its IUPAC name is [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate.

Molecular Properties

• Compound Name: [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate
• PubChem CID: 134936338
• Molecular Formula: C17H26N2O11S
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.13
• IUPAC Name: [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)[O-]
• InChI: InChI=1S/C15H22N2O9S.C2H4O2/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;1-2(3)4/h10-14H,5H2,1-4H3,(H3,16,17);1H3,(H,3,4)/t10-,11-,12+,13-,14+;/m1./s1
• InChIKey: BLHOJODGWJXZQR-SXQUUHMTSA-N
• XLogP: -3.37
• TPSA: 206.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	-3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate?

The IUPAC name of [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate (CID 134936338) is [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate.

What is the SMILES notation for [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate?

The canonical SMILES for [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate is CC(=O)OC[C@H]1O[C@@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)[O-].

What is the InChIKey of [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate?

The InChIKey is BLHOJODGWJXZQR-SXQUUHMTSA-N. The full InChI is InChI=1S/C15H22N2O9S.C2H4O2/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;1-2(3)4/h10-14H,5H2,1-4H3,(H3,16,17);1H3,(H,3,4)/t10-,11-,12+,13-,14+;/m1./s1.

What are the key properties of [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate?

[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate has a molecular weight of 466.47 g/mol, XLogP of -3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium acetate is sourced from PubChem (CID 134936338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).