2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate

C105H115BrCl3F3N18O27S3 — CID 159413849

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate (PubChem CID 159413849) has the molecular formula C105H115BrCl3F3N18O27S3 and a molecular weight of 2400.63 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate
• PubChem CID: 159413849
• Molecular Formula: C105H115BrCl3F3N18O27S3
• Molecular Weight: 2400.63 g/mol
• Exact Mass: 2396.55
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate
• SMILES: C#C[C@@]1(C)[C@@H](COC(C(=O)OCC)c2cscn2)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2cccc(C)c2)(C(=O)OCC)c2cscn2)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2cccc(C)c2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.FC(F)(F)Oc1cccc(CBr)c1
• InChI: InChI=1S/C40H47ClN6O10S.C32H39ClN6O10S.C25H23ClN6O6S.C8H6BrF3O/c1-12-39(11)27(19-53-40(33(49)52-13-2,26-20-58-22-43-26)18-25-16-14-15-23(3)17-25)55-32(29(39)54-24(4)48)46-21-42-28-30(46)44-34(41)45-31(28)47(35(50)56-37(5,6)7)36(51)57-38(8,9)10;1-11-32(10)19(13-45-21(26(41)44-12-2)18-14-50-16-35-18)47-25(22(32)46-17(3)40)38-15-34-20-23(38)36-27(33)37-24(20)39(28(42)48-30(4,5)6)29(43)49-31(7,8)9;1-3-24(36)16(38-21(18(24)33)32-11-28-17-19(27)30-23(26)31-20(17)32)9-37-25(22(34)35,15-10-39-12-29-15)8-14-6-4-5-13(2)7-14;9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1,14-17,20-22,27,29,32H,13,18-19H2,2-11H3;1,14-16,19,21-22,25H,12-13H2,2-10H3;1,4-7,10-12,16,18,21,33,36H,8-9H2,2H3,(H,34,35)(H2,27,30,31);1-4H,5H2/t27-,29+,32-,39+,40?;19-,21?,22+,25-,32+;16-,18+,21-,24-,25?;/m111./s1
• InChIKey: LOXLFAORRAUTGB-REJDLXLKSA-N
• XLogP: 17.68
• TPSA: 554.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 30
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.63
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate (CID 159413849) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate is C#C[C@@]1(C)[C@@H](COC(C(=O)OCC)c2cscn2)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2cccc(C)c2)(C(=O)OCC)c2cscn2)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2cccc(C)c2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.FC(F)(F)Oc1cccc(CBr)c1.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate?

The InChIKey is LOXLFAORRAUTGB-REJDLXLKSA-N. The full InChI is InChI=1S/C40H47ClN6O10S.C32H39ClN6O10S.C25H23ClN6O6S.C8H6BrF3O/c1-12-39(11)27(19-53-40(33(49)52-13-2,26-20-58-22-43-26)18-25-16-14-15-23(3)17-25)55-32(29(39)54-24(4)48)46-21-42-28-30(46)44-34(41)45-31(28)47(35(50)56-37(5,6)7)36(51)57-38(8,9)10;1-11-32(10)19(13-45-21(26(41)44-12-2)18-14-50-16-35-18)47-25(22(32)46-17(3)40)38-15-34-20-23(38)36-27(33)37-24(20)39(28(42)48-30(4,5)6)29(43)49-31(7,8)9;1-3-24(36)16(38-21(18(24)33)32-11-28-17-19(27)30-23(26)31-20(17)32)9-37-25(22(34)35,15-10-39-12-29-15)8-14-6-4-5-13(2)7-14;9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1,14-17,20-22,27,29,32H,13,18-19H2,2-11H3;1,14-16,19,21-22,25H,12-13H2,2-10H3;1,4-7,10-12,16,18,21,33,36H,8-9H2,2H3,(H,34,35)(H2,27,30,31);1-4H,5H2/t27-,29+,32-,39+,40?;19-,21?,22+,25-,32+;16-,18+,21-,24-,25?;/m111./s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate?

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate has a molecular weight of 2400.63 g/mol, XLogP of 17.68, 30 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 159413849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).