[(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate

C16H17ClIN3O6 — CID 141246335

About [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 141246335) has the molecular formula C16H17ClIN3O6 and a molecular weight of 511.70 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate
• PubChem CID: 141246335
• Molecular Formula: C16H17ClIN3O6
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.00
• IUPAC Name: [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate
• SMILES: [2H]CC(=O)OC[C@H]1OC(n2cc(I)c3c(Cl)ncnc32)[C@H](OC)[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C16H17ClIN3O6/c1-7(22)25-5-10-12(26-8(2)23)13(24-3)16(27-10)21-4-9(18)11-14(17)19-6-20-15(11)21/h4,6,10,12-13,16H,5H2,1-3H3/t10-,12-,13-,16?/m1/s1/i1D,2D
• InChIKey: YVJNLPXGMXYKTB-VXOLYNKQSA-N
• XLogP: 2.10
• TPSA: 101.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate?

The IUPAC name of [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate (CID 141246335) is [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate.

What is the SMILES notation for [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate?

The canonical SMILES for [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cc(I)c3c(Cl)ncnc32)[C@H](OC)[C@@H]1OC(=O)C[2H].

What is the InChIKey of [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate?

The InChIKey is YVJNLPXGMXYKTB-VXOLYNKQSA-N. The full InChI is InChI=1S/C16H17ClIN3O6/c1-7(22)25-5-10-12(26-8(2)23)13(24-3)16(27-10)21-4-9(18)11-14(17)19-6-20-15(11)21/h4,6,10,12-13,16H,5H2,1-3H3/t10-,12-,13-,16?/m1/s1/i1D,2D.

What are the key properties of [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate?

[(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 511.70 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141246335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).