6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

C16H15Cl2IN2O7 — CID 102282281

About 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 102282281) has the molecular formula C16H15Cl2IN2O7 and a molecular weight of 545.11 g/mol. Its IUPAC name is 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• PubChem CID: 102282281
• Molecular Formula: C16H15Cl2IN2O7
• Molecular Weight: 545.11 g/mol
• Exact Mass: 543.93
• IUPAC Name: 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(COc2c(Cl)cccc2Cl)c1I
• InChI: InChI=1S/C16H15Cl2IN2O7/c17-6-2-1-3-7(18)13(6)27-5-8-10(19)14(25)20-16(26)21(8)15-12(24)11(23)9(4-22)28-15/h1-3,9,11-12,15,22-24H,4-5H2,(H,20,25,26)/t9-,11-,12-,15-/m1/s1
• InChIKey: CKJCTLJCMYAHCD-SDBHATRESA-N
• XLogP: 0.64
• TPSA: 134.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The IUPAC name of 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 102282281) is 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

What is the SMILES notation for 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The canonical SMILES for 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(COc2c(Cl)cccc2Cl)c1I.

What is the InChIKey of 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The InChIKey is CKJCTLJCMYAHCD-SDBHATRESA-N. The full InChI is InChI=1S/C16H15Cl2IN2O7/c17-6-2-1-3-7(18)13(6)27-5-8-10(19)14(25)20-16(26)21(8)15-12(24)11(23)9(4-22)28-15/h1-3,9,11-12,15,22-24H,4-5H2,(H,20,25,26)/t9-,11-,12-,15-/m1/s1.

What are the key properties of 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 545.11 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,6-dichlorophenoxy)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 102282281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).