2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate

C94H113Cl3F3N27O25Si — CID 158128210

About 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate (PubChem CID 158128210) has the molecular formula C94H113Cl3F3N27O25Si and a molecular weight of 2212.54 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate
• PubChem CID: 158128210
• Molecular Formula: C94H113Cl3F3N27O25Si
• Molecular Weight: 2212.54 g/mol
• Exact Mass: 2209.72
• IUPAC Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate
• SMILES: CCOC(=O)C(Cc1ccc(-c2nn[nH]n2)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]1C)C(C)=O.C[Si](C)(C)N=[N+]=[N-].Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3nn[nH]n3)cc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F.[C-]#[N+]c1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc43)[C@@H](F)[C@@H]2C)(C(C)=O)C(=O)OCC)cc1
• InChI: InChI=1S/C35H43ClFN9O9.C35H42ClFN6O9.C21H19ClFN9O7.C3H9N3Si/c1-10-51-29(48)35(19(3)47,15-20-11-13-21(14-12-20)25-41-43-44-42-25)52-16-22-18(2)23(37)28(53-22)45-17-38-24-26(45)39-30(36)40-27(24)46(31(49)54-33(4,5)6)32(50)55-34(7,8)9;1-11-48-29(45)35(20(3)44,16-21-12-14-22(38-10)15-13-21)49-17-23-19(2)24(37)28(50-23)42-18-39-25-26(42)40-30(36)41-27(25)43(31(46)51-33(4,5)6)32(47)52-34(7,8)9;22-20-26-14(24)12-16(27-20)32(7-25-12)17-11(23)13(33)10(39-17)6-38-21(18(34)35,19(36)37)5-8-1-3-9(4-2-8)15-28-30-31-29-15;1-7(2,3)6-5-4/h11-14,17-18,22-23,28H,10,15-16H2,1-9H3,(H,41,42,43,44);12-15,18-19,23-24,28H,11,16-17H2,1-9H3;1-4,7,10-11,13,17,33H,5-6H2,(H,34,35)(H,36,37)(H2,24,26,27)(H,28,29,30,31);1-3H3/t18-,22-,23+,28-,35?;19-,23-,24+,28-,35?;10-,11+,13-,17-;/m111./s1
• InChIKey: FSLGFKNXTXZNAJ-XRFSOHRWSA-N
• XLogP: 14.22
• TPSA: 667.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 31
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2212.54
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

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': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate?

The IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate (CID 158128210) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate.

What is the SMILES notation for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate?

The canonical SMILES for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate is CCOC(=O)C(Cc1ccc(-c2nn[nH]n2)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]1C)C(C)=O.C[Si](C)(C)N=[N+]=[N-].Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3nn[nH]n3)cc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F.[C-]#[N+]c1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc43)[C@@H](F)[C@@H]2C)(C(C)=O)C(=O)OCC)cc1.

What is the InChIKey of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate?

The InChIKey is FSLGFKNXTXZNAJ-XRFSOHRWSA-N. The full InChI is InChI=1S/C35H43ClFN9O9.C35H42ClFN6O9.C21H19ClFN9O7.C3H9N3Si/c1-10-51-29(48)35(19(3)47,15-20-11-13-21(14-12-20)25-41-43-44-42-25)52-16-22-18(2)23(37)28(53-22)45-17-38-24-26(45)39-30(36)40-27(24)46(31(49)54-33(4,5)6)32(50)55-34(7,8)9;1-11-48-29(45)35(20(3)44,16-21-12-14-22(38-10)15-13-21)49-17-23-19(2)24(37)28(50-23)42-18-39-25-26(42)40-30(36)41-27(25)43(31(46)51-33(4,5)6)32(47)52-34(7,8)9;22-20-26-14(24)12-16(27-20)32(7-25-12)17-11(23)13(33)10(39-17)6-38-21(18(34)35,19(36)37)5-8-1-3-9(4-2-8)15-28-30-31-29-15;1-7(2,3)6-5-4/h11-14,17-18,22-23,28H,10,15-16H2,1-9H3,(H,41,42,43,44);12-15,18-19,23-24,28H,11,16-17H2,1-9H3;1-4,7,10-11,13,17,33H,5-6H2,(H,34,35)(H,36,37)(H2,24,26,27)(H,28,29,30,31);1-3H3/t18-,22-,23+,28-,35?;19-,23-,24+,28-,35?;10-,11+,13-,17-;/m111./s1.

What are the key properties of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate?

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate has a molecular weight of 2212.54 g/mol, XLogP of 14.22, 31 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate is sourced from PubChem (CID 158128210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).