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

C15H17N7O8 — CID 138520972

IUPAC(3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILESO=[N+]([O-])c1ccc(NCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)c2nonc12
InChIInChI=1S/C15H17N7O8/c23-12-9(29-15(26)14(25)13(12)24)5-21-4-6(17-20-21)3-16-7-1-2-8(22(27)28)11-10(7)18-30-19-11/h1-2,4,9,12-16,23-26H,3,5H2/t9-,12-,13+,14-,15?/m1/s1
InChIKeyGMEMXCJEEDLMGF-MUAKSPJCSA-N
MW423.34 g/mol
LogP-1.87
Rot. Bonds6

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

(3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (PubChem CID 138520972) has the molecular formula C15H17N7O8 and a molecular weight of 423.34 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
PubChem CID138520972
Molecular FormulaC15H17N7O8
Molecular Weight423.34 g/mol
Exact Mass423.11
IUPAC Name(3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILESO=[N+]([O-])c1ccc(NCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)c2nonc12
InChIInChI=1S/C15H17N7O8/c23-12-9(29-15(26)14(25)13(12)24)5-21-4-6(17-20-21)3-16-7-1-2-8(22(27)28)11-10(7)18-30-19-11/h1-2,4,9,12-16,23-26H,3,5H2/t9-,12-,13+,14-,15?/m1/s1
InChIKeyGMEMXCJEEDLMGF-MUAKSPJCSA-N
XLogP-1.87
TPSA214.95 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (CID 138520972) is (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is O=[N+]([O-])c1ccc(NCc2cn(C[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)c2nonc12.
What is the InChIKey of (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The InChIKey is GMEMXCJEEDLMGF-MUAKSPJCSA-N. The full InChI is InChI=1S/C15H17N7O8/c23-12-9(29-15(26)14(25)13(12)24)5-21-4-6(17-20-21)3-16-7-1-2-8(22(27)28)11-10(7)18-30-19-11/h1-2,4,9,12-16,23-26H,3,5H2/t9-,12-,13+,14-,15?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
(3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol has a molecular weight of 423.34 g/mol, XLogP of -1.87, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 138520972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).