methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate

C36H39FN9O7PS — CID 160704096

About methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate

methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate (PubChem CID 160704096) has the molecular formula C36H39FN9O7PS and a molecular weight of 791.80 g/mol. Its IUPAC name is methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate
• PubChem CID: 160704096
• Molecular Formula: C36H39FN9O7PS
• Molecular Weight: 791.80 g/mol
• Exact Mass: 791.24
• IUPAC Name: methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate
• SMILES: CC[C@@H]1[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CC)C[C@H]1n1nnc2c(C(=O)OC)cccc21
• InChI: InChI=1S/C36H39FN9O7PS/c1-4-23-22(17-26(23)46-25-14-9-13-24(36(48)49-3)29(25)43-44-46)18-51-54(55,50-16-10-15-38)53-31-27(5-2)52-35(28(31)37)45-20-41-30-32(39-19-40-33(30)45)42-34(47)21-11-7-6-8-12-21/h6-9,11-14,19-20,22-23,26-28,31,35H,4-5,10,16-18H2,1-3H3,(H,39,40,42,47)/t22-,23-,26-,27-,28-,31-,35-,54?/m1/s1
• InChIKey: RQZNNBMCMQJCRM-ZJWAQZGJSA-N
• XLogP: 6.10
• TPSA: 190.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.80
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate?

The IUPAC name of methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate (CID 160704096) is methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate?

The canonical SMILES for methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate is CC[C@@H]1[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CC)C[C@H]1n1nnc2c(C(=O)OC)cccc21.

What is the InChIKey of methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate?

The InChIKey is RQZNNBMCMQJCRM-ZJWAQZGJSA-N. The full InChI is InChI=1S/C36H39FN9O7PS/c1-4-23-22(17-26(23)46-25-14-9-13-24(36(48)49-3)29(25)43-44-46)18-51-54(55,50-16-10-15-38)53-31-27(5-2)52-35(28(31)37)45-20-41-30-32(39-19-40-33(30)45)42-34(47)21-11-7-6-8-12-21/h6-9,11-14,19-20,22-23,26-28,31,35H,4-5,10,16-18H2,1-3H3,(H,39,40,42,47)/t22-,23-,26-,27-,28-,31-,35-,54?/m1/s1.

What are the key properties of methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate?

methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate has a molecular weight of 791.80 g/mol, XLogP of 6.10, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-ethylcyclobutyl]benzotriazole-4-carboxylate is sourced from PubChem (CID 160704096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).