2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate

C90H100BrCl3N18O26S3 — CID 157174530

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate (PubChem CID 157174530) has the molecular formula C90H100BrCl3N18O26S3 and a molecular weight of 2132.35 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]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate
• PubChem CID: 157174530
• Molecular Formula: C90H100BrCl3N18O26S3
• Molecular Weight: 2132.35 g/mol
• Exact Mass: 2128.45
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate
• SMILES: C#CCBr.C#CCC(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(C)=O)[C@@]1(C)C#C)(C(=O)OCC)c1cscn1.C#CCC(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@]1(O)C#C)(C(=O)O)c1cscn1.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
• InChI: InChI=1S/C35H41ClN6O10S.C32H39ClN6O10S.C20H17ClN6O6S.C3H3Br/c1-12-15-35(28(44)47-14-3,21-17-53-19-38-21)48-16-22-34(11,13-2)24(49-20(4)43)27(50-22)41-18-37-23-25(41)39-29(36)40-26(23)42(30(45)51-32(5,6)7)31(46)52-33(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;1-3-5-20(17(29)30,10-7-34-9-24-10)32-6-11-19(31,4-2)13(28)16(33-11)27-8-23-12-14(22)25-18(21)26-15(12)27;1-2-3-4/h1-2,17-19,22,24,27H,14-16H2,3-11H3;1,14-16,19,21-22,25H,12-13H2,2-10H3;1-2,7-9,11,13,16,28,31H,5-6H2,(H,29,30)(H2,22,25,26);1H,3H2/t22-,24+,27-,34+,35?;19-,21?,22+,25-,32+;11-,13+,16-,19-,20?;/m111./s1
• InChIKey: ANVWJRZYSPAQOO-UFUYIWOESA-N
• XLogP: 12.16
• TPSA: 545.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2132.35
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

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]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate (CID 157174530) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate.

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]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate is C#CCBr.C#CCC(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(C)=O)[C@@]1(C)C#C)(C(=O)OCC)c1cscn1.C#CCC(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@]1(O)C#C)(C(=O)O)c1cscn1.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.

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]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate?

The InChIKey is ANVWJRZYSPAQOO-UFUYIWOESA-N. The full InChI is InChI=1S/C35H41ClN6O10S.C32H39ClN6O10S.C20H17ClN6O6S.C3H3Br/c1-12-15-35(28(44)47-14-3,21-17-53-19-38-21)48-16-22-34(11,13-2)24(49-20(4)43)27(50-22)41-18-37-23-25(41)39-29(36)40-26(23)42(30(45)51-32(5,6)7)31(46)52-33(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;1-3-5-20(17(29)30,10-7-34-9-24-10)32-6-11-19(31,4-2)13(28)16(33-11)27-8-23-12-14(22)25-18(21)26-15(12)27;1-2-3-4/h1-2,17-19,22,24,27H,14-16H2,3-11H3;1,14-16,19,21-22,25H,12-13H2,2-10H3;1-2,7-9,11,13,16,28,31H,5-6H2,(H,29,30)(H2,22,25,26);1H,3H2/t22-,24+,27-,34+,35?;19-,21?,22+,25-,32+;11-,13+,16-,19-,20?;/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]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate?

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate has a molecular weight of 2132.35 g/mol, XLogP of 12.16, 26 rotatable bonds, 4 hydrogen bond donors, and 44 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]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate is sourced from PubChem (CID 157174530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).