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

C42H56FN6O7P — CID 168741428

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

pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 168741428) has the molecular formula C42H56FN6O7P and a molecular weight of 806.92 g/mol. Its IUPAC name is pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 168741428
• Molecular Formula: C42H56FN6O7P
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.39
• IUPAC Name: pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: C#C[C@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
• InChI: InChI=1S/C42H56FN6O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-27-53-40(51)34(28-32-23-18-16-19-24-32)48-57(52,56-33-25-20-17-21-26-33)54-30-42(4-2)35(50)29-36(55-42)49-31-45-37-38(44)46-41(43)47-39(37)49/h2,16-21,23-26,31,34-36,50H,3,5-15,22,27-30H2,1H3,(H,48,52)(H2,44,46,47)/t34-,35-,36+,42+,57?/m0/s1
• InChIKey: UOKIKBPADZQVOJ-JCVBGSKRSA-N
• XLogP: 8.24
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	8.24
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 pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 168741428) is pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

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

The canonical SMILES for pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is C#C[C@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.

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

The InChIKey is UOKIKBPADZQVOJ-JCVBGSKRSA-N. The full InChI is InChI=1S/C42H56FN6O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-27-53-40(51)34(28-32-23-18-16-19-24-32)48-57(52,56-33-25-20-17-21-26-33)54-30-42(4-2)35(50)29-36(55-42)49-31-45-37-38(44)46-41(43)47-39(37)49/h2,16-21,23-26,31,34-36,50H,3,5-15,22,27-30H2,1H3,(H,48,52)(H2,44,46,47)/t34-,35-,36+,42+,57?/m0/s1.

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

pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 806.92 g/mol, XLogP of 8.24, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 168741428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).