2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate

C101H103Cl3N18O27 — CID 159204456

About 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate (PubChem CID 159204456) has the molecular formula C101H103Cl3N18O27 and a molecular weight of 2107.39 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate
• PubChem CID: 159204456
• Molecular Formula: C101H103Cl3N18O27
• Molecular Weight: 2107.39 g/mol
• Exact Mass: 2104.63
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate
• SMILES: C#C[C@@]1(C)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C39H43ClN6O10.C34H35ClN6O8.C28H25ClN6O9/c1-10-38(8)27(20-53-39(22(3)47,34(50)52-11-2)19-24-14-16-25(17-15-24)26-13-12-18-41-32(26)49)55-33(29(38)54-23(4)48)46-21-42-28-30(43-35(40)44-31(28)46)45(9)36(51)56-37(5,6)7;1-7-33(5)24(49-30(26(33)48-20(4)43)41-18-38-25-27(36-6)39-32(35)40-28(25)41)17-47-34(19(3)42,31(45)46-8-2)16-21-11-13-22(14-12-21)23-10-9-15-37-29(23)44;1-3-27(42)17(44-23(19(27)36)35-13-32-18-20(30-2)33-26(29)34-21(18)35)12-43-28(24(38)39,25(40)41)11-14-6-8-15(9-7-14)16-5-4-10-31-22(16)37/h1,12-18,21,27,29,33H,11,19-20H2,2-9H3,(H,41,49);1,9-15,18,24,26,30H,8,16-17H2,2-6H3,(H,37,44)(H,36,39,40);1,4-10,13,17,19,23,36,42H,11-12H2,2H3,(H,31,37)(H,38,39)(H,40,41)(H,30,33,34)/t27-,29+,33-,38+,39?;24-,26+,30-,33+,34?;17-,19+,23-,27-/m111/s1
• InChIKey: KPRVVKLVZSKJCM-LSBPGERUSA-N
• XLogP: 8.99
• TPSA: 592.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.39
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate (CID 159204456) is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate is C#C[C@@]1(C)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccc[nH]c3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate?

The InChIKey is KPRVVKLVZSKJCM-LSBPGERUSA-N. The full InChI is InChI=1S/C39H43ClN6O10.C34H35ClN6O8.C28H25ClN6O9/c1-10-38(8)27(20-53-39(22(3)47,34(50)52-11-2)19-24-14-16-25(17-15-24)26-13-12-18-41-32(26)49)55-33(29(38)54-23(4)48)46-21-42-28-30(43-35(40)44-31(28)46)45(9)36(51)56-37(5,6)7;1-7-33(5)24(49-30(26(33)48-20(4)43)41-18-38-25-27(36-6)39-32(35)40-28(25)41)17-47-34(19(3)42,31(45)46-8-2)16-21-11-13-22(14-12-21)23-10-9-15-37-29(23)44;1-3-27(42)17(44-23(19(27)36)35-13-32-18-20(30-2)33-26(29)34-21(18)35)12-43-28(24(38)39,25(40)41)11-14-6-8-15(9-7-14)16-5-4-10-31-22(16)37/h1,12-18,21,27,29,33H,11,19-20H2,2-9H3,(H,41,49);1,9-15,18,24,26,30H,8,16-17H2,2-6H3,(H,37,44)(H,36,39,40);1,4-10,13,17,19,23,36,42H,11-12H2,2H3,(H,31,37)(H,38,39)(H,40,41)(H,30,33,34)/t27-,29+,33-,38+,39?;24-,26+,30-,33+,34?;17-,19+,23-,27-/m111/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate?

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate has a molecular weight of 2107.39 g/mol, XLogP of 8.99, 34 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate is sourced from PubChem (CID 159204456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).