2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C48H55F2N6O8P — CID 90251570

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251570) has the molecular formula C48H55F2N6O8P and a molecular weight of 912.97 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90251570
• Molecular Formula: C48H55F2N6O8P
• Molecular Weight: 912.97 g/mol
• Exact Mass: 912.38
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2ccccc2)[C@@H](C)[C@@]1(C)F
• InChI: InChI=1S/C48H55F2N6O8P/c1-9-60-41-39-40(52-44(53-41)54-48(34-19-13-10-14-20-34,35-21-15-11-16-22-35)36-25-27-37(59-8)28-26-36)56(31-51-39)43-46(7,49)33(3)47(50,63-43)30-62-65(58,64-38-23-17-12-18-24-38)55-32(2)42(57)61-29-45(4,5)6/h10-28,31-33,43H,9,29-30H2,1-8H3,(H,55,58)(H,52,53,54)/t32-,33-,43+,46+,47+,65?/m0/s1
• InChIKey: CBRYLHCNLSNMKA-SZTKXLKDSA-N
• XLogP: 9.97
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.97
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251570) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2ccccc2)[C@@H](C)[C@@]1(C)F.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CBRYLHCNLSNMKA-SZTKXLKDSA-N. The full InChI is InChI=1S/C48H55F2N6O8P/c1-9-60-41-39-40(52-44(53-41)54-48(34-19-13-10-14-20-34,35-21-15-11-16-22-35)36-25-27-37(59-8)28-26-36)56(31-51-39)43-46(7,49)33(3)47(50,63-43)30-62-65(58,64-38-23-17-12-18-24-38)55-32(2)42(57)61-29-45(4,5)6/h10-28,31-33,43H,9,29-30H2,1-8H3,(H,55,58)(H,52,53,54)/t32-,33-,43+,46+,47+,65?/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 912.97 g/mol, XLogP of 9.97, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-3,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).