amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

About amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 149490459) has the molecular formula C12H19N3O12S and a molecular weight of 429.36 g/mol. Its IUPAC name is amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name	amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID	149490459
Molecular Formula	C12H19N3O12S
Molecular Weight	429.36 g/mol
Exact Mass	429.07
IUPAC Name	amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILES	NOC(=O)C1=CC(O)C(O)C(OC2C3COC(O3)C(NS(=O)(=O)ON)C2O)O1
InChI	InChI=1S/C12H19N3O12S/c13-26-10(19)4-1-3(16)7(17)12(23-4)25-9-5-2-22-11(24-5)6(8(9)18)15-28(20,21)27-14/h1,3,5-9,11-12,15-18H,2,13-14H2
InChIKey	GSUYMTFLKDDWIO-UHFFFAOYSA-N
XLogP	-5.04
TPSA	231.35 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	429.36
LogP ≤ 5	-5.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 149490459) is amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is NOC(=O)C1=CC(O)C(O)C(OC2C3COC(O3)C(NS(=O)(=O)ON)C2O)O1.

What is the InChIKey of amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is GSUYMTFLKDDWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O12S/c13-26-10(19)4-1-3(16)7(17)12(23-4)25-9-5-2-22-11(24-5)6(8(9)18)15-28(20,21)27-14/h1,3,5-9,11-12,15-18H,2,13-14H2.

What are the key properties of amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?

amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 429.36 g/mol, XLogP of -5.04, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for amino 2-[[4-(aminooxysulfonylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 149490459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).