ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate

C46H66ClN7O12Si — CID 167554540

About ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate

ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate (PubChem CID 167554540) has the molecular formula C46H66ClN7O12Si and a molecular weight of 972.61 g/mol. Its IUPAC name is ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate
• PubChem CID: 167554540
• Molecular Formula: C46H66ClN7O12Si
• Molecular Weight: 972.61 g/mol
• Exact Mass: 971.42
• IUPAC Name: ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate
• SMILES: CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](OC(=O)OC(C)(C)C)[C@@H]1C)c1ccn(COCC[Si](C)(C)C)n1
• InChI: InChI=1S/C46H66ClN7O12Si/c1-15-60-38(55)46(25-30-19-17-16-18-20-30,32-21-22-52(51-32)28-59-23-24-67(12,13)14)61-26-31-29(2)34(63-42(58)66-45(9,10)11)37(62-31)53-27-48-33-35(53)49-39(47)50-36(33)54(40(56)64-43(3,4)5)41(57)65-44(6,7)8/h16-22,27,29,31,34,37H,15,23-26,28H2,1-14H3/t29-,31-,34-,37-,46?/m1/s1
• InChIKey: VRTUMKALHDGECV-QUTQVLRMSA-N
• XLogP: 9.24
• TPSA: 206.78 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.61
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate?

The IUPAC name of ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate (CID 167554540) is ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate.

What is the SMILES notation for ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate?

The canonical SMILES for ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate is CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](OC(=O)OC(C)(C)C)[C@@H]1C)c1ccn(COCC[Si](C)(C)C)n1.

What is the InChIKey of ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate?

The InChIKey is VRTUMKALHDGECV-QUTQVLRMSA-N. The full InChI is InChI=1S/C46H66ClN7O12Si/c1-15-60-38(55)46(25-30-19-17-16-18-20-30,32-21-22-52(51-32)28-59-23-24-67(12,13)14)61-26-31-29(2)34(63-42(58)66-45(9,10)11)37(62-31)53-27-48-33-35(53)49-39(47)50-36(33)54(40(56)64-43(3,4)5)41(57)65-44(6,7)8/h16-22,27,29,31,34,37H,15,23-26,28H2,1-14H3/t29-,31-,34-,37-,46?/m1/s1.

What are the key properties of ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate?

ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate has a molecular weight of 972.61 g/mol, XLogP of 9.24, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate is sourced from PubChem (CID 167554540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).