N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide

C41H39F2N13O8P2S2 — CID 160697537

About N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide (PubChem CID 160697537) has the molecular formula C41H39F2N13O8P2S2 and a molecular weight of 1005.92 g/mol. Its IUPAC name is N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
• PubChem CID: 160697537
• Molecular Formula: C41H39F2N13O8P2S2
• Molecular Weight: 1005.92 g/mol
• Exact Mass: 1005.19
• IUPAC Name: N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
• SMILES: [C-]#[N+]CCOP1(=S)NC[C@H]2OC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)CC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C41H39F2N13O8P2S2/c1-45-15-17-60-66(68)52-19-27-33(29(43)41(62-27)56-23-51-31-35(47-21-49-37(31)56)54-39(58)25-11-6-3-7-12-25)63-65(67,59-16-8-14-44)18-13-26-32(64-66)28(42)40(61-26)55-22-50-30-34(46-20-48-36(30)55)53-38(57)24-9-4-2-5-10-24/h2-7,9-12,20-23,26-29,32-33,40-41H,8,13,15-19H2,(H,52,68)(H,46,48,53,57)(H,47,49,54,58)/t26-,27-,28-,29-,32-,33-,40-,41?,65?,66?/m1/s1
• InChIKey: MZCSKFURMPRJJK-AXCJBANBSA-N
• XLogP: 5.81
• TPSA: 240.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.92
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide (CID 160697537) is N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide is [C-]#[N+]CCOP1(=S)NC[C@H]2OC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)CC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The InChIKey is MZCSKFURMPRJJK-AXCJBANBSA-N. The full InChI is InChI=1S/C41H39F2N13O8P2S2/c1-45-15-17-60-66(68)52-19-27-33(29(43)41(62-27)56-23-51-31-35(47-21-49-37(31)56)54-39(58)25-11-6-3-7-12-25)63-65(67,59-16-8-14-44)18-13-26-32(64-66)28(42)40(61-26)55-22-50-30-34(46-20-48-36(30)55)53-38(57)24-9-4-2-5-10-24/h2-7,9-12,20-23,26-29,32-33,40-41H,8,13,15-19H2,(H,52,68)(H,46,48,53,57)(H,47,49,54,58)/t26-,27-,28-,29-,32-,33-,40-,41?,65?,66?/m1/s1.

What are the key properties of N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide has a molecular weight of 1005.92 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide is sourced from PubChem (CID 160697537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).