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

C12H14N4O8 — CID 44633880

IUPAC(3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)c2nonc12
InChIInChI=1S/C12H14N4O8/c17-3-6-10(18)11(19)9(12(20)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?/m0/s1
InChIKeyGVEBOQDOPLERMC-DHXNPPAISA-N
MW342.26 g/mol
LogP-1.66
Rot. Bonds4

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

(3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol (PubChem CID 44633880) has the molecular formula C12H14N4O8 and a molecular weight of 342.26 g/mol. Its IUPAC name is (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol.

Molecular Properties

Compound Name(3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
PubChem CID44633880
Molecular FormulaC12H14N4O8
Molecular Weight342.26 g/mol
Exact Mass342.08
IUPAC Name(3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)c2nonc12
InChIInChI=1S/C12H14N4O8/c17-3-6-10(18)11(19)9(12(20)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?/m0/s1
InChIKeyGVEBOQDOPLERMC-DHXNPPAISA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol?
The IUPAC name of (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol (CID 44633880) is (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol.
What is the SMILES notation for (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol?
The canonical SMILES for (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol is O=[N+]([O-])c1ccc(N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)c2nonc12.
What is the InChIKey of (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol?
The InChIKey is GVEBOQDOPLERMC-DHXNPPAISA-N. The full InChI is InChI=1S/C12H14N4O8/c17-3-6-10(18)11(19)9(12(20)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?/m0/s1.
What are the key properties of (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol?
(3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-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 (3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol is sourced from PubChem (CID 44633880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).