[[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate

C30H22Cl2IN3O5 — CID 135307448

About [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate

[[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate (PubChem CID 135307448) has the molecular formula C30H22Cl2IN3O5 and a molecular weight of 702.33 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
• PubChem CID: 135307448
• Molecular Formula: C30H22Cl2IN3O5
• Molecular Weight: 702.33 g/mol
• Exact Mass: 701.00
• IUPAC Name: [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
• SMILES: O=C(OC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H22Cl2IN3O5/c31-20-12-10-18(11-13-20)25(41-30(39)19-8-6-17(7-9-19)16-4-2-1-3-5-16)26-23(37)24(38)29(40-26)36-14-21(33)22-27(32)34-15-35-28(22)36/h1-15,23-26,29,37-38H/t23-,24+,25?,26-,29+/m0/s1
• InChIKey: HBCOEPUEWIJPJF-OTMSEFBESA-N
• XLogP: 6.23
• TPSA: 106.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.33
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
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 [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate (CID 135307448) is [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate is O=C(OC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?

The InChIKey is HBCOEPUEWIJPJF-OTMSEFBESA-N. The full InChI is InChI=1S/C30H22Cl2IN3O5/c31-20-12-10-18(11-13-20)25(41-30(39)19-8-6-17(7-9-19)16-4-2-1-3-5-16)26-23(37)24(38)29(40-26)36-14-21(33)22-27(32)34-15-35-28(22)36/h1-15,23-26,29,37-38H/t23-,24+,25?,26-,29+/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?

[[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate has a molecular weight of 702.33 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).