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

C48H68FN6O7P — CID 168741677

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

henicosyl (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 168741677) has the molecular formula C48H68FN6O7P and a molecular weight of 891.08 g/mol. Its IUPAC name is henicosyl (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: henicosyl (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: 168741677
• Molecular Formula: C48H68FN6O7P
• Molecular Weight: 891.08 g/mol
• Exact Mass: 890.49
• IUPAC Name: henicosyl (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(CO[P@@](=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
• InChI: InChI=1S/C48H68FN6O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-59-46(57)40(34-38-29-24-22-25-30-38)54-63(58,62-39-31-26-23-27-32-39)60-36-48(4-2)41(56)35-42(61-48)55-37-51-43-44(50)52-47(49)53-45(43)55/h2,22-27,29-32,37,40-42,56H,3,5-21,28,33-36H2,1H3,(H,54,58)(H2,50,52,53)/t40-,41-,42+,48+,63-/m0/s1
• InChIKey: OFOGVOVRIJTHGS-LOONLHMASA-N
• XLogP: 10.58
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.08
LogP ≤ 5	10.58
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 henicosyl (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 henicosyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 168741677) is henicosyl (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 henicosyl (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 henicosyl (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(CO[P@@](=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.

What is the InChIKey of henicosyl (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 OFOGVOVRIJTHGS-LOONLHMASA-N. The full InChI is InChI=1S/C48H68FN6O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-59-46(57)40(34-38-29-24-22-25-30-38)54-63(58,62-39-31-26-23-27-32-39)60-36-48(4-2)41(56)35-42(61-48)55-37-51-43-44(50)52-47(49)53-45(43)55/h2,22-27,29-32,37,40-42,56H,3,5-21,28,33-36H2,1H3,(H,54,58)(H2,50,52,53)/t40-,41-,42+,48+,63-/m0/s1.

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

henicosyl (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 891.08 g/mol, XLogP of 10.58, 31 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for henicosyl (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 168741677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).