2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate

C30H40F2N7O8P — CID 118596022

About 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate (PubChem CID 118596022) has the molecular formula C30H40F2N7O8P and a molecular weight of 695.66 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate
• PubChem CID: 118596022
• Molecular Formula: C30H40F2N7O8P
• Molecular Weight: 695.66 g/mol
• Exact Mass: 695.26
• IUPAC Name: 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@](C)(F)[C@H](O)[C@@](F)(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc1cccc2ncccc12)OC
• InChI: InChI=1S/C30H40F2N7O8P/c1-8-44-24-22-23(36-27(33)37-24)39(17-35-22)29(6,31)26(41)30(32,43-7)16-46-48(42,38-18(2)25(40)45-15-28(3,4)5)47-21-13-9-12-20-19(21)11-10-14-34-20/h9-14,17-18,26,41H,8,15-16H2,1-7H3,(H,38,42)(H2,33,36,37)/t18?,26-,29-,30+,48?/m0/s1
• InChIKey: WIAZKOOSOLGOHY-RHEVIHHCSA-N
• XLogP: 4.44
• TPSA: 195.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate (CID 118596022) is 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@](C)(F)[C@H](O)[C@@](F)(COP(=O)(NC(C)C(=O)OCC(C)(C)C)Oc1cccc2ncccc12)OC.

What is the InChIKey of 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate?

The InChIKey is WIAZKOOSOLGOHY-RHEVIHHCSA-N. The full InChI is InChI=1S/C30H40F2N7O8P/c1-8-44-24-22-23(36-27(33)37-24)39(17-35-22)29(6,31)26(41)30(32,43-7)16-46-48(42,38-18(2)25(40)45-15-28(3,4)5)47-21-13-9-12-20-19(21)11-10-14-34-20/h9-14,17-18,26,41H,8,15-16H2,1-7H3,(H,38,42)(H2,33,36,37)/t18?,26-,29-,30+,48?/m0/s1.

What are the key properties of 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate has a molecular weight of 695.66 g/mol, XLogP of 4.44, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-quinolin-5-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118596022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).