N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

C46H51N15O15P2Si — CID 154620821

About N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 154620821) has the molecular formula C46H51N15O15P2Si and a molecular weight of 1144.04 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
• PubChem CID: 154620821
• Molecular Formula: C46H51N15O15P2Si
• Molecular Weight: 1144.04 g/mol
• Exact Mass: 1143.29
• IUPAC Name: N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](N=[N+]=[N-])[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc3nccn3c21
• InChI: InChI=1S/C46H51N15O15P2Si/c1-46(2,3)79(4,5)76-36-31-22-70-77(65,66)74-35-30(72-43(32(35)56-57-48)59-25-52-33-38(50-24-51-39(33)59)54-40(62)28-10-7-6-8-11-28)23-71-78(67,69-20-9-17-47)75-37(36)44(73-31)60-26-53-34-41(55-45-49-18-19-58(45)42(34)60)68-21-16-27-12-14-29(15-13-27)61(63)64/h6-8,10-15,18-19,24-26,30-32,35-37,43-44H,9,16,20-23H2,1-5H3,(H,65,66)(H,50,51,54,62)/t30-,31-,32-,35-,36-,37-,43-,44-,78?/m1/s1
• InChIKey: AHHQXIXRCLTNKS-YFVOKUPZSA-N
• XLogP: 7.52
• TPSA: 373.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.04
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 154620821) is N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](N=[N+]=[N-])[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc3nccn3c21.

What is the InChIKey of N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is AHHQXIXRCLTNKS-YFVOKUPZSA-N. The full InChI is InChI=1S/C46H51N15O15P2Si/c1-46(2,3)79(4,5)76-36-31-22-70-77(65,66)74-35-30(72-43(32(35)56-57-48)59-25-52-33-38(50-24-51-39(33)59)54-40(62)28-10-7-6-8-11-28)23-71-78(67,69-20-9-17-47)75-37(36)44(73-31)60-26-53-34-41(55-45-49-18-19-58(45)42(34)60)68-21-16-27-12-14-29(15-13-27)61(63)64/h6-8,10-15,18-19,24-26,30-32,35-37,43-44H,9,16,20-23H2,1-5H3,(H,65,66)(H,50,51,54,62)/t30-,31-,32-,35-,36-,37-,43-,44-,78?/m1/s1.

What are the key properties of N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 1144.04 g/mol, XLogP of 7.52, 15 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9-azido-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-17-[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 154620821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).