4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine

C22H28ClFIN3O5 — CID 87739472

About 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine

4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine (PubChem CID 87739472) has the molecular formula C22H28ClFIN3O5 and a molecular weight of 595.84 g/mol. Its IUPAC name is 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine
• PubChem CID: 87739472
• Molecular Formula: C22H28ClFIN3O5
• Molecular Weight: 595.84 g/mol
• Exact Mass: 595.07
• IUPAC Name: 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine
• SMILES: C[C@]1(F)[C@H](OC2CCCCO2)[C@@H](COC2CCCCO2)O[C@H]1n1cc(I)c2c(Cl)ncnc21
• InChI: InChI=1S/C22H28ClFIN3O5/c1-22(24)18(33-16-7-3-5-9-30-16)14(11-31-15-6-2-4-8-29-15)32-21(22)28-10-13(25)17-19(23)26-12-27-20(17)28/h10,12,14-16,18,21H,2-9,11H2,1H3/t14-,15?,16?,18-,21-,22+/m1/s1
• InChIKey: IZPBOIWYSCQUBR-WMSMTJEQSA-N
• XLogP: 4.77
• TPSA: 76.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.84
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
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 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine (CID 87739472) is 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine is C[C@]1(F)[C@H](OC2CCCCO2)[C@@H](COC2CCCCO2)O[C@H]1n1cc(I)c2c(Cl)ncnc21.

What is the InChIKey of 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine?

The InChIKey is IZPBOIWYSCQUBR-WMSMTJEQSA-N. The full InChI is InChI=1S/C22H28ClFIN3O5/c1-22(24)18(33-16-7-3-5-9-30-16)14(11-31-15-6-2-4-8-29-15)32-21(22)28-10-13(25)17-19(23)26-12-27-20(17)28/h10,12,14-16,18,21H,2-9,11H2,1H3/t14-,15?,16?,18-,21-,22+/m1/s1.

What are the key properties of 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine?

4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine has a molecular weight of 595.84 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 87739472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).