methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate

C36H34F2N10O13P2 — CID 164736314

About methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate

methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate (PubChem CID 164736314) has the molecular formula C36H34F2N10O13P2 and a molecular weight of 914.67 g/mol. Its IUPAC name is methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate
• PubChem CID: 164736314
• Molecular Formula: C36H34F2N10O13P2
• Molecular Weight: 914.67 g/mol
• Exact Mass: 914.18
• IUPAC Name: methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate
• SMILES: [C-]#[N+]CCOP1(=O)OC[C@H]2O[C@@H](n3nnc4c(C(=O)OC)cccc43)[C@H](F)[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C36H34F2N10O13P2/c1-40-13-15-55-63(52)57-17-24-30(26(38)35(59-24)48-22-11-6-10-21(36(50)53-2)27(22)45-46-48)61-62(51,54-14-7-12-39)56-16-23-29(60-63)25(37)34(58-23)47-19-43-28-31(41-18-42-32(28)47)44-33(49)20-8-4-3-5-9-20/h3-6,8-11,18-19,23-26,29-30,34-35H,7,13-17H2,2H3,(H,41,42,44,49)/t23-,24-,25-,26-,29-,30-,34-,35-,62?,63?/m1/s1
• InChIKey: GXILMXKAEVDSQZ-SJGQHTOCSA-N
• XLogP: 4.68
• TPSA: 265.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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 methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?

The IUPAC name of methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate (CID 164736314) is methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?

The canonical SMILES for methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate is [C-]#[N+]CCOP1(=O)OC[C@H]2O[C@@H](n3nnc4c(C(=O)OC)cccc43)[C@H](F)[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?

The InChIKey is GXILMXKAEVDSQZ-SJGQHTOCSA-N. The full InChI is InChI=1S/C36H34F2N10O13P2/c1-40-13-15-55-63(52)57-17-24-30(26(38)35(59-24)48-22-11-6-10-21(36(50)53-2)27(22)45-46-48)61-62(51,54-14-7-12-39)56-16-23-29(60-63)25(37)34(58-23)47-19-43-28-31(41-18-42-32(28)47)44-33(49)20-8-4-3-5-9-20/h3-6,8-11,18-19,23-26,29-30,34-35H,7,13-17H2,2H3,(H,41,42,44,49)/t23-,24-,25-,26-,29-,30-,34-,35-,62?,63?/m1/s1.

What are the key properties of methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?

methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate has a molecular weight of 914.67 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 164736314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).