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

C18H20IN3O8 — CID 69094638

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

1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione (PubChem CID 69094638) has the molecular formula C18H20IN3O8 and a molecular weight of 533.28 g/mol. Its IUPAC name is 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione
• PubChem CID: 69094638
• Molecular Formula: C18H20IN3O8
• Molecular Weight: 533.28 g/mol
• Exact Mass: 533.03
• IUPAC Name: 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1COCCc1ccc(I)cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H20IN3O8/c19-12-2-1-10(13(5-12)22(27)28)3-4-29-9-11-7-21(18(26)20-17(11)25)16-6-14(24)15(8-23)30-16/h1-2,5,7,14-16,23-24H,3-4,6,8-9H2,(H,20,25,26)/t14?,15-,16-/m0/s1
• InChIKey: YSWMDEJKHQWCMH-YVZMLIKISA-N
• XLogP: 0.45
• TPSA: 156.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.28
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione (CID 69094638) is 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1COCCc1ccc(I)cc1[N+](=O)[O-].

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

The InChIKey is YSWMDEJKHQWCMH-YVZMLIKISA-N. The full InChI is InChI=1S/C18H20IN3O8/c19-12-2-1-10(13(5-12)22(27)28)3-4-29-9-11-7-21(18(26)20-17(11)25)16-6-14(24)15(8-23)30-16/h1-2,5,7,14-16,23-24H,3-4,6,8-9H2,(H,20,25,26)/t14?,15-,16-/m0/s1.

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

1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione has a molecular weight of 533.28 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 69094638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).