1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione

C20H24IN3O8 — CID 58520479

About 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione

1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58520479) has the molecular formula C20H24IN3O8 and a molecular weight of 561.33 g/mol. Its IUPAC name is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione
• PubChem CID: 58520479
• Molecular Formula: C20H24IN3O8
• Molecular Weight: 561.33 g/mol
• Exact Mass: 561.06
• IUPAC Name: 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione
• SMILES: CC(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(I)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H24IN3O8/c1-10(2)18(13-4-3-12(21)5-14(13)24(29)30)31-9-11-7-23(20(28)22-19(11)27)17-6-15(26)16(8-25)32-17/h3-5,7,10,15-18,25-26H,6,8-9H2,1-2H3,(H,22,27,28)/t15?,16-,17-,18+/m1/s1
• InChIKey: VWLFWMUPUJSJNV-KCBNDJSGSA-N
• XLogP: 1.60
• TPSA: 156.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.33
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione (CID 58520479) is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione is CC(C)[C@H](OCc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(I)cc1[N+](=O)[O-].

What is the InChIKey of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione?

The InChIKey is VWLFWMUPUJSJNV-KCBNDJSGSA-N. The full InChI is InChI=1S/C20H24IN3O8/c1-10(2)18(13-4-3-12(21)5-14(13)24(29)30)31-9-11-7-23(20(28)22-19(11)27)17-6-15(26)16(8-25)32-17/h3-5,7,10,15-18,25-26H,6,8-9H2,1-2H3,(H,22,27,28)/t15?,16-,17-,18+/m1/s1.

What are the key properties of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione?

1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 561.33 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58520479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).