[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

C43H41F2N12O11P — CID 87878853

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (PubChem CID 87878853) has the molecular formula C43H41F2N12O11P and a molecular weight of 970.84 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
• PubChem CID: 87878853
• Molecular Formula: C43H41F2N12O11P
• Molecular Weight: 970.84 g/mol
• Exact Mass: 970.27
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
• SMILES: C=CCOP(=O)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(OCCC#N)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C43H41F2N12O11P/c1-2-17-64-69(61,65-19-10-16-47)68-33-27(66-42(29(33)45)57-24-53-31-36(49-22-51-38(31)57)55-40(60)26-13-7-4-8-14-26)20-63-43(62-18-9-15-46)34-32(58)28(44)41(67-34)56-23-52-30-35(48-21-50-37(30)56)54-39(59)25-11-5-3-6-12-25/h2-8,11-14,21-24,27-29,32-34,41-43,58H,1,9-10,17-20H2,(H,48,50,54,59)(H,49,51,55,60)/t27-,28-,29-,32+,33-,34+,41-,42-,43?,69?/m1/s1
• InChIKey: DXGIIJCQMOKKOW-PWVBUBNASA-N
• XLogP: 4.90
• TPSA: 294.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.84
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (CID 87878853) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is C=CCOP(=O)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(OCCC#N)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The InChIKey is DXGIIJCQMOKKOW-PWVBUBNASA-N. The full InChI is InChI=1S/C43H41F2N12O11P/c1-2-17-64-69(61,65-19-10-16-47)68-33-27(66-42(29(33)45)57-24-53-31-36(49-22-51-38(31)57)55-40(60)26-13-7-4-8-14-26)20-63-43(62-18-9-15-46)34-32(58)28(44)41(67-34)56-23-52-30-35(48-21-50-37(30)56)54-39(59)25-11-5-3-6-12-25/h2-8,11-14,21-24,27-29,32-34,41-43,58H,1,9-10,17-20H2,(H,48,50,54,59)(H,49,51,55,60)/t27-,28-,29-,32+,33-,34+,41-,42-,43?,69?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate has a molecular weight of 970.84 g/mol, XLogP of 4.90, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is sourced from PubChem (CID 87878853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).