[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate

C32H42FN6O8P — CID 175774634

About [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate

[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate (PubChem CID 175774634) has the molecular formula C32H42FN6O8P and a molecular weight of 688.69 g/mol. Its IUPAC name is [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate
• PubChem CID: 175774634
• Molecular Formula: C32H42FN6O8P
• Molecular Weight: 688.69 g/mol
• Exact Mass: 688.28
• IUPAC Name: [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)CC1OC(=O)C(CCC)CCC
• InChI: InChI=1S/C32H42FN6O8P/c1-7-13-22(14-8-2)30(41)45-24-17-25(39-19-35-26-27(34)36-31(33)37-28(26)39)46-32(24,9-3)18-43-48(42,47-23-15-11-10-12-16-23)38-21(6)29(40)44-20(4)5/h3,10-12,15-16,19-22,24-25H,7-8,13-14,17-18H2,1-2,4-6H3,(H,38,42)(H2,34,36,37)/t21-,24?,25+,32+,48-/m0/s1
• InChIKey: VPVTZNHLSKIIRA-BGVUZJJISA-N
• XLogP: 5.10
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate?

The IUPAC name of [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate (CID 175774634) is [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate.

What is the SMILES notation for [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate?

The canonical SMILES for [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)CC1OC(=O)C(CCC)CCC.

What is the InChIKey of [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate?

The InChIKey is VPVTZNHLSKIIRA-BGVUZJJISA-N. The full InChI is InChI=1S/C32H42FN6O8P/c1-7-13-22(14-8-2)30(41)45-24-17-25(39-19-35-26-27(34)36-31(33)37-28(26)39)46-32(24,9-3)18-43-48(42,47-23-15-11-10-12-16-23)38-21(6)29(40)44-20(4)5/h3,10-12,15-16,19-22,24-25H,7-8,13-14,17-18H2,1-2,4-6H3,(H,38,42)(H2,34,36,37)/t21-,24?,25+,32+,48-/m0/s1.

What are the key properties of [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate?

[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate has a molecular weight of 688.69 g/mol, XLogP of 5.10, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate is sourced from PubChem (CID 175774634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).