2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate

C17H19N5O8 — CID 66923354

IUPAC2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate
SMILESO=C(Nc1ncn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N5O8/c23-8-13-12(24)7-14(30-13)21-9-18-15(19-16(21)25)20-17(26)29-6-5-10-1-3-11(4-2-10)22(27)28/h1-4,9,12-14,23-24H,5-8H2,(H,19,20,25,26)/t12?,13-,14-/m1/s1
InChIKeyBKUHWMCGDJCZOX-ILMHWDKJSA-N
MW421.37 g/mol
LogP-0.02
Rot. Bonds7

About 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate

2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate (PubChem CID 66923354) has the molecular formula C17H19N5O8 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate
PubChem CID66923354
Molecular FormulaC17H19N5O8
Molecular Weight421.37 g/mol
Exact Mass421.12
IUPAC Name2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate
SMILESO=C(Nc1ncn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N5O8/c23-8-13-12(24)7-14(30-13)21-9-18-15(19-16(21)25)20-17(26)29-6-5-10-1-3-11(4-2-10)22(27)28/h1-4,9,12-14,23-24H,5-8H2,(H,19,20,25,26)/t12?,13-,14-/m1/s1
InChIKeyBKUHWMCGDJCZOX-ILMHWDKJSA-N
XLogP-0.02
TPSA178.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
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 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate (CID 66923354) is 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate is O=C(Nc1ncn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate?
The InChIKey is BKUHWMCGDJCZOX-ILMHWDKJSA-N. The full InChI is InChI=1S/C17H19N5O8/c23-8-13-12(24)7-14(30-13)21-9-18-15(19-16(21)25)20-17(26)29-6-5-10-1-3-11(4-2-10)22(27)28/h1-4,9,12-14,23-24H,5-8H2,(H,19,20,25,26)/t12?,13-,14-/m1/s1.
What are the key properties of 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate?
2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate has a molecular weight of 421.37 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 66923354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).