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

C17H19N5O8 — CID 69299579

IUPAC[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate
SMILESNc1ncn([C@H]2C[C@H](O)[C@@H](COC(=O)OCCc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1
InChIInChI=1S/C17H19N5O8/c18-15-19-9-21(16(24)20-15)14-7-12(23)13(30-14)8-29-17(25)28-6-5-10-1-3-11(4-2-10)22(26)27/h1-4,9,12-14,23H,5-8H2,(H2,18,20,24)/t12-,13+,14+/m0/s1
InChIKeyDZFAXXLZEKEQNV-BFHYXJOUSA-N
MW421.37 g/mol
LogP0.17
Rot. Bonds7

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

[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate (PubChem CID 69299579) has the molecular formula C17H19N5O8 and a molecular weight of 421.37 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate
PubChem CID69299579
Molecular FormulaC17H19N5O8
Molecular Weight421.37 g/mol
Exact Mass421.12
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate
SMILESNc1ncn([C@H]2C[C@H](O)[C@@H](COC(=O)OCCc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1
InChIInChI=1S/C17H19N5O8/c18-15-19-9-21(16(24)20-15)14-7-12(23)13(30-14)8-29-17(25)28-6-5-10-1-3-11(4-2-10)22(26)27/h1-4,9,12-14,23H,5-8H2,(H2,18,20,24)/t12-,13+,14+/m0/s1
InChIKeyDZFAXXLZEKEQNV-BFHYXJOUSA-N
XLogP0.17
TPSA181.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 50.17
H-Bond Donors ≤ 52
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate (CID 69299579) is [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate is Nc1ncn([C@H]2C[C@H](O)[C@@H](COC(=O)OCCc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate?
The InChIKey is DZFAXXLZEKEQNV-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H19N5O8/c18-15-19-9-21(16(24)20-15)14-7-12(23)13(30-14)8-29-17(25)28-6-5-10-1-3-11(4-2-10)22(26)27/h1-4,9,12-14,23H,5-8H2,(H2,18,20,24)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate?
[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate has a molecular weight of 421.37 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(4-nitrophenyl)ethyl carbonate is sourced from PubChem (CID 69299579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).