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

C12H13FN4O7 — CID 122400884

IUPAC(2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2[C@@H](O)[C@H](F)[C@@H](CO)O[C@H]2O)c2nonc12
InChIInChI=1S/C12H13FN4O7/c13-7-6(3-18)23-12(20)10(11(7)19)14-4-1-2-5(17(21)22)9-8(4)15-24-16-9/h1-2,6-7,10-12,14,18-20H,3H2/t6-,7-,10-,11+,12-/m1/s1
InChIKeyMFOBVVGYYJMHBL-OAGFOXSTSA-N
MW344.26 g/mol
LogP-0.68
Rot. Bonds4

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

(2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol (PubChem CID 122400884) has the molecular formula C12H13FN4O7 and a molecular weight of 344.26 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol
PubChem CID122400884
Molecular FormulaC12H13FN4O7
Molecular Weight344.26 g/mol
Exact Mass344.08
IUPAC Name(2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2[C@@H](O)[C@H](F)[C@@H](CO)O[C@H]2O)c2nonc12
InChIInChI=1S/C12H13FN4O7/c13-7-6(3-18)23-12(20)10(11(7)19)14-4-1-2-5(17(21)22)9-8(4)15-24-16-9/h1-2,6-7,10-12,14,18-20H,3H2/t6-,7-,10-,11+,12-/m1/s1
InChIKeyMFOBVVGYYJMHBL-OAGFOXSTSA-N
XLogP-0.68
TPSA164.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 5-0.68
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol?
The IUPAC name of (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol (CID 122400884) is (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol?
The canonical SMILES for (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol is O=[N+]([O-])c1ccc(N[C@@H]2[C@@H](O)[C@H](F)[C@@H](CO)O[C@H]2O)c2nonc12.
What is the InChIKey of (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol?
The InChIKey is MFOBVVGYYJMHBL-OAGFOXSTSA-N. The full InChI is InChI=1S/C12H13FN4O7/c13-7-6(3-18)23-12(20)10(11(7)19)14-4-1-2-5(17(21)22)9-8(4)15-24-16-9/h1-2,6-7,10-12,14,18-20H,3H2/t6-,7-,10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol?
(2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol has a molecular weight of 344.26 g/mol, XLogP of -0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4-diol is sourced from PubChem (CID 122400884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).