2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

C17H19N5O8 — CID 69299582

IUPAC2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESNc1ncn([C@@]2(C(=O)OCCc3ccc([N+](=O)[O-])cc3)C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C17H19N5O8/c18-15-19-9-21(16(26)20-15)17(7-12(24)13(8-23)30-17)14(25)29-6-5-10-1-3-11(4-2-10)22(27)28/h1-4,9,12-13,23-24H,5-8H2,(H2,18,20,26)/t12-,13+,17-/m0/s1
InChIKeyHLIXYIYLOGKOJH-AHIWAGSCSA-N
MW421.37 g/mol
LogP-1.29
Rot. Bonds7

About 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 69299582) has the molecular formula C17H19N5O8 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID69299582
Molecular FormulaC17H19N5O8
Molecular Weight421.37 g/mol
Exact Mass421.12
IUPAC Name2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESNc1ncn([C@@]2(C(=O)OCCc3ccc([N+](=O)[O-])cc3)C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C17H19N5O8/c18-15-19-9-21(16(26)20-15)17(7-12(24)13(8-23)30-17)14(25)29-6-5-10-1-3-11(4-2-10)22(27)28/h1-4,9,12-13,23-24H,5-8H2,(H2,18,20,26)/t12-,13+,17-/m0/s1
InChIKeyHLIXYIYLOGKOJH-AHIWAGSCSA-N
XLogP-1.29
TPSA192.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (CID 69299582) is 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is Nc1ncn([C@@]2(C(=O)OCCc3ccc([N+](=O)[O-])cc3)C[C@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is HLIXYIYLOGKOJH-AHIWAGSCSA-N. The full InChI is InChI=1S/C17H19N5O8/c18-15-19-9-21(16(26)20-15)17(7-12(24)13(8-23)30-17)14(25)29-6-5-10-1-3-11(4-2-10)22(27)28/h1-4,9,12-13,23-24H,5-8H2,(H2,18,20,26)/t12-,13+,17-/m0/s1.
What are the key properties of 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 421.37 g/mol, XLogP of -1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl (2S,4S,5R)-2-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 69299582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).