[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid

C31H34IN11O5 — CID 68834347

About [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid

[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid (PubChem CID 68834347) has the molecular formula C31H34IN11O5 and a molecular weight of 767.59 g/mol. Its IUPAC name is [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid
• PubChem CID: 68834347
• Molecular Formula: C31H34IN11O5
• Molecular Weight: 767.59 g/mol
• Exact Mass: 767.18
• IUPAC Name: [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)O)C5I)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C31H34IN11O5/c1-2-43-39-27(38-40-43)24-22(44)23(45)29(48-24)42-16-34-21-26(33-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18)36-30(37-28(21)42)41-14-13-20(25(41)32)35-31(46)47/h3-12,16,19-20,22-25,29,35,44-45H,2,13-15H2,1H3,(H,46,47)(H,33,36,37)/t20?,22-,23+,24-,25?,29+/m0/s1
• InChIKey: BILVQXXASFSBTL-BEKVNYPNSA-N
• XLogP: 2.68
• TPSA: 201.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.59
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid?

The IUPAC name of [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid (CID 68834347) is [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)O)C5I)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid?

The InChIKey is BILVQXXASFSBTL-BEKVNYPNSA-N. The full InChI is InChI=1S/C31H34IN11O5/c1-2-43-39-27(38-40-43)24-22(44)23(45)29(48-24)42-16-34-21-26(33-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18)36-30(37-28(21)42)41-14-13-20(25(41)32)35-31(46)47/h3-12,16,19-20,22-25,29,35,44-45H,2,13-15H2,1H3,(H,46,47)(H,33,36,37)/t20?,22-,23+,24-,25?,29+/m0/s1.

What are the key properties of [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid?

[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid has a molecular weight of 767.59 g/mol, XLogP of 2.68, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]-2-iodopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68834347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).