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

C29H45N7O8 — CID 53467062

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

(2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol (PubChem CID 53467062) has the molecular formula C29H45N7O8 and a molecular weight of 619.72 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol
• PubChem CID: 53467062
• Molecular Formula: C29H45N7O8
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.33
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCn1cc(CO[C@@H]2O[C@H](CNc3ccc([N+](=O)[O-])c4nonc34)[C@H](O)[C@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C29H45N7O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-35-18-20(31-34-35)19-42-29-28(39)27(38)26(37)23(43-29)17-30-21-14-15-22(36(40)41)25-24(21)32-44-33-25/h14-15,18,23,26-30,37-39H,2-13,16-17,19H2,1H3/t23-,26+,27+,28-,29-/m1/s1
• InChIKey: MKDKUXDPFMDLQE-ZZSLVBTLSA-N
• XLogP: 3.86
• TPSA: 203.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol (CID 53467062) is (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol is CCCCCCCCCCCCCCn1cc(CO[C@@H]2O[C@H](CNc3ccc([N+](=O)[O-])c4nonc34)[C@H](O)[C@H](O)[C@H]2O)nn1.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol?

The InChIKey is MKDKUXDPFMDLQE-ZZSLVBTLSA-N. The full InChI is InChI=1S/C29H45N7O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-35-18-20(31-34-35)19-42-29-28(39)27(38)26(37)23(43-29)17-30-21-14-15-22(36(40)41)25-24(21)32-44-33-25/h14-15,18,23,26-30,37-39H,2-13,16-17,19H2,1H3/t23-,26+,27+,28-,29-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol has a molecular weight of 619.72 g/mol, XLogP of 3.86, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 53467062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).