[5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate

C43H56FN6O8P — CID 174209454

About [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate

[5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate (PubChem CID 174209454) has the molecular formula C43H56FN6O8P and a molecular weight of 834.93 g/mol. Its IUPAC name is [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate.

Molecular Properties

• Compound Name: [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate
• PubChem CID: 174209454
• Molecular Formula: C43H56FN6O8P
• Molecular Weight: 834.93 g/mol
• Exact Mass: 834.39
• IUPAC Name: [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate
• SMILES: C#CC1(CO[P@@](=O)(NC(Cc2ccccc2)C(=O)OCC(CC)CC)Oc2ccccc2)OC(n2cnc3c(N)nc(F)nc32)CC1OC(=O)CCCCCCCCC
• InChI: InChI=1S/C43H56FN6O8P/c1-5-9-10-11-12-13-20-25-37(51)56-35-27-36(50-30-46-38-39(45)47-42(44)48-40(38)50)57-43(35,8-4)29-55-59(53,58-33-23-18-15-19-24-33)49-34(26-32-21-16-14-17-22-32)41(52)54-28-31(6-2)7-3/h4,14-19,21-24,30-31,34-36H,5-7,9-13,20,25-29H2,1-3H3,(H,49,53)(H2,45,47,48)/t34?,35?,36?,43?,59-/m0/s1
• InChIKey: MLHQWRQGTMJITQ-ARYRTBSDSA-N
• XLogP: 8.27
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.93
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate?

The IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate (CID 174209454) is [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate.

What is the SMILES notation for [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate?

The canonical SMILES for [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate is C#CC1(CO[P@@](=O)(NC(Cc2ccccc2)C(=O)OCC(CC)CC)Oc2ccccc2)OC(n2cnc3c(N)nc(F)nc32)CC1OC(=O)CCCCCCCCC.

What is the InChIKey of [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate?

The InChIKey is MLHQWRQGTMJITQ-ARYRTBSDSA-N. The full InChI is InChI=1S/C43H56FN6O8P/c1-5-9-10-11-12-13-20-25-37(51)56-35-27-36(50-30-46-38-39(45)47-42(44)48-40(38)50)57-43(35,8-4)29-55-59(53,58-33-23-18-15-19-24-33)49-34(26-32-21-16-14-17-22-32)41(52)54-28-31(6-2)7-3/h4,14-19,21-24,30-31,34-36H,5-7,9-13,20,25-29H2,1-3H3,(H,49,53)(H2,45,47,48)/t34?,35?,36?,43?,59-/m0/s1.

What are the key properties of [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate?

[5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate has a molecular weight of 834.93 g/mol, XLogP of 8.27, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxo-3-phenylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] decanoate is sourced from PubChem (CID 174209454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).