4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

C17H26N8O8 — CID 67359791

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine (PubChem CID 67359791) has the molecular formula C17H26N8O8 and a molecular weight of 470.44 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
• PubChem CID: 67359791
• Molecular Formula: C17H26N8O8
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.19
• IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
• SMILES: Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.O=[N+]([O-])c1cncn1CCN1CCOCC1
• InChI: InChI=1S/C9H14N4O3.C8H12N4O5/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h7-8H,1-6H2;2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1
• InChIKey: SWHQWMPFUGQOOA-WKWWPMDXSA-N
• XLogP: -3.04
• TPSA: 217.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine?

The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine (CID 67359791) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine.

What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine?

The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine is Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.O=[N+]([O-])c1cncn1CCN1CCOCC1.

What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine?

The InChIKey is SWHQWMPFUGQOOA-WKWWPMDXSA-N. The full InChI is InChI=1S/C9H14N4O3.C8H12N4O5/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h7-8H,1-6H2;2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1.

What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine?

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine has a molecular weight of 470.44 g/mol, XLogP of -3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine is sourced from PubChem (CID 67359791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).