ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate

C38H48ClFN6O11 — CID 157321130

About ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate

ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate (PubChem CID 157321130) has the molecular formula C38H48ClFN6O11 and a molecular weight of 819.28 g/mol. Its IUPAC name is ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate
• PubChem CID: 157321130
• Molecular Formula: C38H48ClFN6O11
• Molecular Weight: 819.28 g/mol
• Exact Mass: 818.31
• IUPAC Name: ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate
• SMILES: CCOC(=O)C(Cc1ccc(N2CCCCC2=O)cc1)(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](F)[C@@H]1O)C(C)=O
• InChI: InChI=1S/C38H48ClFN6O11/c1-9-53-32(50)38(21(2)47,18-22-13-15-23(16-14-22)44-17-11-10-12-25(44)48)54-19-24-28(49)26(40)31(55-24)45-20-41-27-29(45)42-33(39)43-30(27)46(34(51)56-36(3,4)5)35(52)57-37(6,7)8/h13-16,20,24,26,28,31,49H,9-12,17-19H2,1-8H3/t24-,26+,28-,31-,38?/m1/s1
• InChIKey: QSCZTYZBKNEEGB-OHJONFJQSA-N
• XLogP: 5.42
• TPSA: 201.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.28
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate?

The IUPAC name of ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate (CID 157321130) is ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate.

What is the SMILES notation for ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate?

The canonical SMILES for ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate is CCOC(=O)C(Cc1ccc(N2CCCCC2=O)cc1)(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](F)[C@@H]1O)C(C)=O.

What is the InChIKey of ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate?

The InChIKey is QSCZTYZBKNEEGB-OHJONFJQSA-N. The full InChI is InChI=1S/C38H48ClFN6O11/c1-9-53-32(50)38(21(2)47,18-22-13-15-23(16-14-22)44-17-11-10-12-25(44)48)54-19-24-28(49)26(40)31(55-24)45-20-41-27-29(45)42-33(39)43-30(27)46(34(51)56-36(3,4)5)35(52)57-37(6,7)8/h13-16,20,24,26,28,31,49H,9-12,17-19H2,1-8H3/t24-,26+,28-,31-,38?/m1/s1.

What are the key properties of ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate?

ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate has a molecular weight of 819.28 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate is sourced from PubChem (CID 157321130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).