1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C19H22N4O6 — CID 46903747

About 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 46903747) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 46903747
• Molecular Formula: C19H22N4O6
• Molecular Weight: 402.41 g/mol
• Exact Mass: 402.15
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CNC/C=C/c3ccccc3[N+](=O)[O-])O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O6/c1-12-11-22(19(26)21-18(12)25)17-9-15(24)16(29-17)10-20-8-4-6-13-5-2-3-7-14(13)23(27)28/h2-7,11,15-17,20,24H,8-10H2,1H3,(H,21,25,26)/b6-4+/t15-,16+,17+/m0/s1
• InChIKey: VHIKXPOPOYGRBW-CNVJVTTQSA-N
• XLogP: 0.70
• TPSA: 139.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.41
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 46903747) is 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](CNC/C=C/c3ccccc3[N+](=O)[O-])O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is VHIKXPOPOYGRBW-CNVJVTTQSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-12-11-22(19(26)21-18(12)25)17-9-15(24)16(29-17)10-20-8-4-6-13-5-2-3-7-14(13)23(27)28/h2-7,11,15-17,20,24H,8-10H2,1H3,(H,21,25,26)/b6-4+/t15-,16+,17+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 402.41 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 46903747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).