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

C12H14N4O7 — CID 70673677

IUPAC(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(N[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)c2nonc12
InChIInChI=1S/C12H14N4O7/c17-4-8-12(19)7(18)3-9(22-8)13-5-1-2-6(16(20)21)11-10(5)14-23-15-11/h1-2,7-9,12-13,17-19H,3-4H2/t7-,8-,9-,12+/m1/s1
InChIKeyZLZYRKNEBSZOAJ-HNBLOZHYSA-N
MW326.27 g/mol
LogP-0.63
Rot. Bonds4

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

(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol (PubChem CID 70673677) has the molecular formula C12H14N4O7 and a molecular weight of 326.27 g/mol. Its IUPAC name is (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol
PubChem CID70673677
Molecular FormulaC12H14N4O7
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(N[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)c2nonc12
InChIInChI=1S/C12H14N4O7/c17-4-8-12(19)7(18)3-9(22-8)13-5-1-2-6(16(20)21)11-10(5)14-23-15-11/h1-2,7-9,12-13,17-19H,3-4H2/t7-,8-,9-,12+/m1/s1
InChIKeyZLZYRKNEBSZOAJ-HNBLOZHYSA-N
XLogP-0.63
TPSA164.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol
CID 102492674
6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
CID 59950268
6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
CID 134485345
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
CID 66238707
N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43394998
(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308431
(2S,3S,4R,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308433
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(7-nitro-2H-benzotriazol-4-yl)amino]oxane-2,4,5-triol
CID 164771376
6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol
CID 175688916
4-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,1,3-benzoxadiazol-7-amine
CID 11580555
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol (CID 70673677) is (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol is O=[N+]([O-])c1ccc(N[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)c2nonc12.
What is the InChIKey of (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol?
The InChIKey is ZLZYRKNEBSZOAJ-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H14N4O7/c17-4-8-12(19)7(18)3-9(22-8)13-5-1-2-6(16(20)21)11-10(5)14-23-15-11/h1-2,7-9,12-13,17-19H,3-4H2/t7-,8-,9-,12+/m1/s1.
What are the key properties of (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol?
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol has a molecular weight of 326.27 g/mol, XLogP of -0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4-diol is sourced from PubChem (CID 70673677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).