[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C22H28IN3O9P+ — CID 171600632

About [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 171600632) has the molecular formula C22H28IN3O9P+ and a molecular weight of 636.36 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 171600632
• Molecular Formula: C22H28IN3O9P+
• Molecular Weight: 636.36 g/mol
• Exact Mass: 636.06
• IUPAC Name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: O=C(NCCCCCCOC1[C@@H](O[P+](=O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)c1cccc(I)c1
• InChI: InChI=1S/C22H27IN3O9P/c23-15-7-5-6-14(12-15)20(29)24-9-3-1-2-4-11-33-19-18(35-36(31)32)16(13-27)34-21(19)26-10-8-17(28)25-22(26)30/h5-8,10,12,16,18-19,21,27H,1-4,9,11,13H2,(H2-,24,25,28,29,30,31,32)/p+1/t16-,18+,19?,21-/m1/s1
• InChIKey: MISWVNOVZWFEKV-CVDOAWBMSA-O
• XLogP: 1.44
• TPSA: 169.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.36
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 171600632) is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium is O=C(NCCCCCCOC1[C@@H](O[P+](=O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)c1cccc(I)c1.

What is the InChIKey of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is MISWVNOVZWFEKV-CVDOAWBMSA-O. The full InChI is InChI=1S/C22H27IN3O9P/c23-15-7-5-6-14(12-15)20(29)24-9-3-1-2-4-11-33-19-18(35-36(31)32)16(13-27)34-21(19)26-10-8-17(28)25-22(26)30/h5-8,10,12,16,18-19,21,27H,1-4,9,11,13H2,(H2-,24,25,28,29,30,31,32)/p+1/t16-,18+,19?,21-/m1/s1.

What are the key properties of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 636.36 g/mol, XLogP of 1.44, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 171600632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).