[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate

C45H68FN6O8P — CID 174203375

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate (PubChem CID 174203375) has the molecular formula C45H68FN6O8P and a molecular weight of 871.04 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate
• PubChem CID: 174203375
• Molecular Formula: C45H68FN6O8P
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.48
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(NC(C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H68FN6O8P/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-39(53)58-37-30-38(52-33-48-40-41(47)49-44(46)50-42(40)52)59-45(37,9-4)32-57-61(55,60-36-27-24-23-25-28-36)51-34(5)43(54)56-31-35(7-2)8-3/h4,23-25,27-28,33-35,37-38H,6-8,10-22,26,29-32H2,1-3,5H3,(H,51,55)(H2,47,49,50)/t34?,37-,38+,45+,61-/m0/s1
• InChIKey: XGSOANWIBLUNBQ-HBVVINEBSA-N
• XLogP: 10.17
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.04
LogP ≤ 5	10.17
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 [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate (CID 174203375) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate is C#C[C@]1(CO[P@@](=O)(NC(C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate?

The InChIKey is XGSOANWIBLUNBQ-HBVVINEBSA-N. The full InChI is InChI=1S/C45H68FN6O8P/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-39(53)58-37-30-38(52-33-48-40-41(47)49-44(46)50-42(40)52)59-45(37,9-4)32-57-61(55,60-36-27-24-23-25-28-36)51-34(5)43(54)56-31-35(7-2)8-3/h4,23-25,27-28,33-35,37-38H,6-8,10-22,26,29-32H2,1-3,5H3,(H,51,55)(H2,47,49,50)/t34?,37-,38+,45+,61-/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate has a molecular weight of 871.04 g/mol, XLogP of 10.17, 30 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate is sourced from PubChem (CID 174203375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).