[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate

C17H19N5O9 — CID 90810213

About [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate

[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate (PubChem CID 90810213) has the molecular formula C17H19N5O9 and a molecular weight of 437.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate
• PubChem CID: 90810213
• Molecular Formula: C17H19N5O9
• Molecular Weight: 437.37 g/mol
• Exact Mass: 437.12
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate
• SMILES: Nc1ncn([C@@H]2O[C@H](COC(=O)OCCc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C17H19N5O9/c18-15-19-8-21(16(25)20-15)14-13(24)12(23)11(31-14)7-30-17(26)29-6-5-9-1-3-10(4-2-9)22(27)28/h1-4,8,11-14,23-24H,5-7H2,(H2,18,20,25)/t11-,12-,13-,14-/m1/s1
• InChIKey: VABMCNSDCAHXAO-AAVRWANBSA-N
• XLogP: -0.86
• TPSA: 202.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.37
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate (CID 90810213) is [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate is Nc1ncn([C@@H]2O[C@H](COC(=O)OCCc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate?

The InChIKey is VABMCNSDCAHXAO-AAVRWANBSA-N. The full InChI is InChI=1S/C17H19N5O9/c18-15-19-8-21(16(25)20-15)14-13(24)12(23)11(31-14)7-30-17(26)29-6-5-9-1-3-10(4-2-9)22(27)28/h1-4,8,11-14,23-24H,5-7H2,(H2,18,20,25)/t11-,12-,13-,14-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate?

[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate has a molecular weight of 437.37 g/mol, XLogP of -0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate is sourced from PubChem (CID 90810213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).