diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate

C40H54ClFN6O13 — CID 135156905

About diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate

diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate (PubChem CID 135156905) has the molecular formula C40H54ClFN6O13 and a molecular weight of 881.35 g/mol. Its IUPAC name is diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
• PubChem CID: 135156905
• Molecular Formula: C40H54ClFN6O13
• Molecular Weight: 881.35 g/mol
• Exact Mass: 880.34
• IUPAC Name: diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
• SMILES: CCOC(=O)C(Cc1ccc(NC(C)=O)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N(OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C40H54ClFN6O13/c1-13-54-32(50)40(33(51)55-14-2,19-23-15-17-24(18-16-23)44-22(3)49)56-20-25-28(58-36(53)60-38(7,8)9)26(42)31(57-25)47-21-43-27-29(47)45-34(41)46-30(27)48(61-39(10,11)12)35(52)59-37(4,5)6/h15-18,21,25-26,28,31H,13-14,19-20H2,1-12H3,(H,44,49)/t25-,26+,28-,31-/m1/s1
• InChIKey: IVYHNKUBBQAIGG-IWQUTFRXSA-N
• XLogP: 6.59
• TPSA: 218.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.35
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate?

The IUPAC name of diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate (CID 135156905) is diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate.

What is the SMILES notation for diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate?

The canonical SMILES for diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate is CCOC(=O)C(Cc1ccc(NC(C)=O)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N(OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate?

The InChIKey is IVYHNKUBBQAIGG-IWQUTFRXSA-N. The full InChI is InChI=1S/C40H54ClFN6O13/c1-13-54-32(50)40(33(51)55-14-2,19-23-15-17-24(18-16-23)44-22(3)49)56-20-25-28(58-36(53)60-38(7,8)9)26(42)31(57-25)47-21-43-27-29(47)45-34(41)46-30(27)48(61-39(10,11)12)35(52)59-37(4,5)6/h15-18,21,25-26,28,31H,13-14,19-20H2,1-12H3,(H,44,49)/t25-,26+,28-,31-/m1/s1.

What are the key properties of diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate?

diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate has a molecular weight of 881.35 g/mol, XLogP of 6.59, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(4-acetamidophenyl)methyl]-2-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 135156905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).