diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate

C40H57ClN8O11Si — CID 140851001

About diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate

diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate (PubChem CID 140851001) has the molecular formula C40H57ClN8O11Si and a molecular weight of 889.48 g/mol. Its IUPAC name is diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
• PubChem CID: 140851001
• Molecular Formula: C40H57ClN8O11Si
• Molecular Weight: 889.48 g/mol
• Exact Mass: 888.36
• IUPAC Name: diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
• 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](O[Si](C)(C)C(C)(C)C)[C@@H]1N=[N+]=[N-])C(=O)OCC
• InChI: InChI=1S/C40H57ClN8O11Si/c1-14-54-32(50)40(33(51)55-15-2,21-24-19-17-16-18-20-24)56-22-25-26(46-47-42)28(60-61(12,13)39(9,10)11)31(57-25)48-23-43-27-29(48)44-34(41)45-30(27)49(35(52)58-37(3,4)5)36(53)59-38(6,7)8/h16-20,23,25-26,28,31H,14-15,21-22H2,1-13H3/t25-,26-,28-,31-/m1/s1
• InChIKey: KELOZFTZNBKZGH-IAHIMPAPSA-N
• XLogP: 8.25
• TPSA: 228.49 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.48
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?

The IUPAC name of diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate (CID 140851001) is diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate.

What is the SMILES notation for diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?

The canonical SMILES for diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate 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](O[Si](C)(C)C(C)(C)C)[C@@H]1N=[N+]=[N-])C(=O)OCC.

What is the InChIKey of diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?

The InChIKey is KELOZFTZNBKZGH-IAHIMPAPSA-N. The full InChI is InChI=1S/C40H57ClN8O11Si/c1-14-54-32(50)40(33(51)55-15-2,21-24-19-17-16-18-20-24)56-22-25-26(46-47-42)28(60-61(12,13)39(9,10)11)31(57-25)48-23-43-27-29(48)44-34(41)45-30(27)49(35(52)58-37(3,4)5)36(53)59-38(6,7)8/h16-20,23,25-26,28,31H,14-15,21-22H2,1-13H3/t25-,26-,28-,31-/m1/s1.

What are the key properties of diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?

diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate has a molecular weight of 889.48 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate is sourced from PubChem (CID 140851001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).