propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate

C47H51FN7O7P — CID 156903530

About propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156903530) has the molecular formula C47H51FN7O7P and a molecular weight of 875.94 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156903530
• Molecular Formula: C47H51FN7O7P
• Molecular Weight: 875.94 g/mol
• Exact Mass: 875.36
• IUPAC Name: propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1ccc(C(OC[C@H]2[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)/C(=C\F)[C@@H]2n2cnc3c(/N=C\N(C)C)ncnc32)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H51FN7O7P/c1-32(2)61-46(56)33(3)53-63(57,62-38-20-14-9-15-21-38)60-28-40-39(26-48)43(55-31-51-42-44(52-30-54(4)5)49-29-50-45(42)55)41(40)27-59-47(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-22-24-37(58-6)25-23-36/h7-26,29-33,40-41,43H,27-28H2,1-6H3,(H,53,57)/b39-26+,52-30-/t33-,40+,41-,43-,63?/m0/s1
• InChIKey: CMRZITNBDYHWAI-VWUMSJDVSA-N
• XLogP: 8.84
• TPSA: 151.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.94
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156903530) is propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1ccc(C(OC[C@H]2[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)/C(=C\F)[C@@H]2n2cnc3c(/N=C\N(C)C)ncnc32)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CMRZITNBDYHWAI-VWUMSJDVSA-N. The full InChI is InChI=1S/C47H51FN7O7P/c1-32(2)61-46(56)33(3)53-63(57,62-38-20-14-9-15-21-38)60-28-40-39(26-48)43(55-31-51-42-44(52-30-54(4)5)49-29-50-45(42)55)41(40)27-59-47(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-22-24-37(58-6)25-23-36/h7-26,29-33,40-41,43H,27-28H2,1-6H3,(H,53,57)/b39-26+,52-30-/t33-,40+,41-,43-,63?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 875.94 g/mol, XLogP of 8.84, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1S,2E,3R,4S)-3-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-2-(fluoromethylidene)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156903530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).