7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione

C21H22ClIN5O4PS — CID 139452317

About 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione (PubChem CID 139452317) has the molecular formula C21H22ClIN5O4PS and a molecular weight of 633.84 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione
• PubChem CID: 139452317
• Molecular Formula: C21H22ClIN5O4PS
• Molecular Weight: 633.84 g/mol
• Exact Mass: 632.99
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione
• SMILES: Cc1cnc(COc2nc3c(c(=O)n(CCCOPI)c(=O)n3C)n2Cc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H22ClIN5O4PS/c1-13-10-24-16(34-13)12-31-20-25-18-17(28(20)11-14-4-6-15(22)7-5-14)19(29)27(21(30)26(18)2)8-3-9-32-33-23/h4-7,10,33H,3,8-9,11-12H2,1-2H3
• InChIKey: QYNMTSDGMKADCW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 93.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione (CID 139452317) is 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione is Cc1cnc(COc2nc3c(c(=O)n(CCCOPI)c(=O)n3C)n2Cc2ccc(Cl)cc2)s1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione?

The InChIKey is QYNMTSDGMKADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClIN5O4PS/c1-13-10-24-16(34-13)12-31-20-25-18-17(28(20)11-14-4-6-15(22)7-5-14)19(29)27(21(30)26(18)2)8-3-9-32-33-23/h4-7,10,33H,3,8-9,11-12H2,1-2H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione has a molecular weight of 633.84 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione is sourced from PubChem (CID 139452317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).