2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate

C47H64F3N6O7P — CID 168741608

About 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate

2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate (PubChem CID 168741608) has the molecular formula C47H64F3N6O7P and a molecular weight of 913.03 g/mol. Its IUPAC name is 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate.

Molecular Properties

• Compound Name: 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate
• PubChem CID: 168741608
• Molecular Formula: C47H64F3N6O7P
• Molecular Weight: 913.03 g/mol
• Exact Mass: 912.45
• IUPAC Name: 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](Cc2cc(F)cc(F)c2)C(=O)OCC(CCCCCCCCC)CCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
• InChI: InChI=1S/C47H64F3N6O7P/c1-4-7-9-11-13-15-18-22-34(23-19-16-14-12-10-8-5-2)31-60-45(58)39(28-35-26-36(48)29-37(49)27-35)55-64(59,63-38-24-20-17-21-25-38)61-32-47(6-3)40(57)30-41(62-47)56-33-52-42-43(51)53-46(50)54-44(42)56/h3,17,20-21,24-27,29,33-34,39-41,57H,4-5,7-16,18-19,22-23,28,30-32H2,1-2H3,(H,55,59)(H2,51,53,54)/t39-,40-,41+,47+,64-/m0/s1
• InChIKey: AJJHZNQAPQBFJY-OPCDPPQLSA-N
• XLogP: 10.32
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate?

The IUPAC name of 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate (CID 168741608) is 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate.

What is the SMILES notation for 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate?

The canonical SMILES for 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](Cc2cc(F)cc(F)c2)C(=O)OCC(CCCCCCCCC)CCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.

What is the InChIKey of 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate?

The InChIKey is AJJHZNQAPQBFJY-OPCDPPQLSA-N. The full InChI is InChI=1S/C47H64F3N6O7P/c1-4-7-9-11-13-15-18-22-34(23-19-16-14-12-10-8-5-2)31-60-45(58)39(28-35-26-36(48)29-37(49)27-35)55-64(59,63-38-24-20-17-21-25-38)61-32-47(6-3)40(57)30-41(62-47)56-33-52-42-43(51)53-46(50)54-44(42)56/h3,17,20-21,24-27,29,33-34,39-41,57H,4-5,7-16,18-19,22-23,28,30-32H2,1-2H3,(H,55,59)(H2,51,53,54)/t39-,40-,41+,47+,64-/m0/s1.

What are the key properties of 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate?

2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate has a molecular weight of 913.03 g/mol, XLogP of 10.32, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate is sourced from PubChem (CID 168741608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).