(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol

C12H14N4O8 — CID 102492674

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2nonc12
InChIInChI=1S/C12H14N4O8/c17-3-6-9(18)10(19)11(20)12(23-6)13-4-1-2-5(16(21)22)8-7(4)14-24-15-8/h1-2,6,9-13,17-20H,3H2/t6-,9-,10+,11-,12-/m1/s1
InChIKeyZXXYZPVBLJMGPU-UJDFUTJXSA-N
MW342.26 g/mol
LogP-1.66
Rot. Bonds4

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol (PubChem CID 102492674) has the molecular formula C12H14N4O8 and a molecular weight of 342.26 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol
PubChem CID102492674
Molecular FormulaC12H14N4O8
Molecular Weight342.26 g/mol
Exact Mass342.08
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2nonc12
InChIInChI=1S/C12H14N4O8/c17-3-6-9(18)10(19)11(20)12(23-6)13-4-1-2-5(16(21)22)8-7(4)14-24-15-8/h1-2,6,9-13,17-20H,3H2/t6-,9-,10+,11-,12-/m1/s1
InChIKeyZXXYZPVBLJMGPU-UJDFUTJXSA-N
XLogP-1.66
TPSA184.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.26
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
CID 59950268
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol
CID 70673677
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074
6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
CID 134485345
(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7060162
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
CID 7295978
(2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7183581
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
CID 164771376

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol (CID 102492674) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol is O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2nonc12.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol?
The InChIKey is ZXXYZPVBLJMGPU-UJDFUTJXSA-N. The full InChI is InChI=1S/C12H14N4O8/c17-3-6-9(18)10(19)11(20)12(23-6)13-4-1-2-5(16(21)22)8-7(4)14-24-15-8/h1-2,6,9-13,17-20H,3H2/t6-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol has a molecular weight of 342.26 g/mol, XLogP of -1.66, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol is sourced from PubChem (CID 102492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).