(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H25N6O10PS — CID 162485182

About (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 162485182) has the molecular formula C22H25N6O10PS and a molecular weight of 596.52 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 162485182
• Molecular Formula: C22H25N6O10PS
• Molecular Weight: 596.52 g/mol
• Exact Mass: 596.11
• IUPAC Name: (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@](=O)(OC[C@H]1S[C@@H](n2cnc(N)nc2=O)C[C@H]1O)Oc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C22H25N6O10PS/c1-13(20(30)35-10-15-7-8-18(37-15)28(32)33)26-39(34,38-14-5-3-2-4-6-14)36-11-17-16(29)9-19(40-17)27-12-24-21(23)25-22(27)31/h2-8,12-13,16-17,19,29H,9-11H2,1H3,(H,26,34)(H2,23,25,31)/t13-,16+,17+,19+,39-/m0/s1
• InChIKey: GWIWNSGFZXTXHX-JACSVKQASA-N
• XLogP: 2.01
• TPSA: 224.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 162485182) is (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@](=O)(OC[C@H]1S[C@@H](n2cnc(N)nc2=O)C[C@H]1O)Oc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])o1.

What is the InChIKey of (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GWIWNSGFZXTXHX-JACSVKQASA-N. The full InChI is InChI=1S/C22H25N6O10PS/c1-13(20(30)35-10-15-7-8-18(37-15)28(32)33)26-39(34,38-14-5-3-2-4-6-14)36-11-17-16(29)9-19(40-17)27-12-24-21(23)25-22(27)31/h2-8,12-13,16-17,19,29H,9-11H2,1H3,(H,26,34)(H2,23,25,31)/t13-,16+,17+,19+,39-/m0/s1.

What are the key properties of (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 596.52 g/mol, XLogP of 2.01, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162485182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).