heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C34H40FN6O7P — CID 174205224

About heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 174205224) has the molecular formula C34H40FN6O7P and a molecular weight of 694.70 g/mol. Its IUPAC name is heptan-4-yl 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: heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 174205224
• Molecular Formula: C34H40FN6O7P
• Molecular Weight: 694.70 g/mol
• Exact Mass: 694.27
• IUPAC Name: heptan-4-yl 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)(NC(Cc2ccccc2)C(=O)OC(CCC)CCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
• InChI: InChI=1S/C34H40FN6O7P/c1-4-13-24(14-5-2)46-32(43)26(19-23-15-9-7-10-16-23)40-49(44,48-25-17-11-8-12-18-25)45-21-34(6-3)27(42)20-28(47-34)41-22-37-29-30(36)38-33(35)39-31(29)41/h3,7-12,15-18,22,24,26-28,42H,4-5,13-14,19-21H2,1-2H3,(H,40,44)(H2,36,38,39)/t26?,27-,28+,34+,49-/m0/s1
• InChIKey: QPZTYHIZBJSRGN-VSESHZINSA-N
• XLogP: 5.12
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 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 heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 174205224) is heptan-4-yl 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 heptan-4-yl 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 heptan-4-yl 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)(NC(Cc2ccccc2)C(=O)OC(CCC)CCC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.

What is the InChIKey of heptan-4-yl 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 QPZTYHIZBJSRGN-VSESHZINSA-N. The full InChI is InChI=1S/C34H40FN6O7P/c1-4-13-24(14-5-2)46-32(43)26(19-23-15-9-7-10-16-23)40-49(44,48-25-17-11-8-12-18-25)45-21-34(6-3)27(42)20-28(47-34)41-22-37-29-30(36)38-33(35)39-31(29)41/h3,7-12,15-18,22,24,26-28,42H,4-5,13-14,19-21H2,1-2H3,(H,40,44)(H2,36,38,39)/t26?,27-,28+,34+,49-/m0/s1.

What are the key properties of heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

heptan-4-yl 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 694.70 g/mol, XLogP of 5.12, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for heptan-4-yl 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 174205224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).