(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate

C149H149Cl5F5N25O36 — CID 159011783

IUPAC(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccccc2)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.CCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(C)=O.COC(=O)[C@@](Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(=O)O.COC(=O)[C@](Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(=O)O.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C40H47ClFN5O9.C29H29ClFN5O6.2C27H25ClFN5O7.C26H23ClFN5O7/c1-10-52-34(49)40(24(3)48,20-25-16-18-27(19-17-25)26-14-12-11-13-15-26)53-21-28-23(2)29(42)33(54-28)46-22-43-30-31(46)44-35(41)45-32(30)47(36(50)55-38(4,5)6)37(51)56-39(7,8)9;1-3-40-27(39)29(16(2)37,13-17-9-11-19(12-10-17)18-7-5-4-6-8-18)41-14-20-23(38)21(31)26(42-20)36-15-33-22-24(32)34-28(30)35-25(22)36;2*1-39-25(38)27(24(36)37,11-14-7-9-16(10-8-14)15-5-3-2-4-6-15)40-12-17-20(35)18(29)23(41-17)34-13-31-19-21(30)32-26(28)33-22(19)34;27-25-31-20(29)18-21(32-25)33(12-30-18)22-17(28)19(34)16(40-22)11-39-26(23(35)36,24(37)38)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h11-19,22-23,28-29,33H,10,20-21H2,1-9H3;4-12,15,20-21,23,26,38H,3,13-14H2,1-2H3,(H2,32,34,35);2*2-10,13,17-18,20,23,35H,11-12H2,1H3,(H,36,37)(H2,30,32,33);1-9,12,16-17,19,22,34H,10-11H2,(H,35,36)(H,37,38)(H2,29,31,32)/t23-,28-,29+,33-,40?;20-,21+,23-,26-,29?;17-,18+,20-,23-,27+;17-,18+,20-,23-,27-;16-,17+,19-,22-/m11111/s1
InChIKeyJSOSSOUAAIUOMA-MKOOMCBQSA-N
MW3138.22 g/mol
LogP18.98
Rot. Bonds48

About (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate

(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate (PubChem CID 159011783) has the molecular formula C149H149Cl5F5N25O36 and a molecular weight of 3138.22 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate
PubChem CID159011783
Molecular FormulaC149H149Cl5F5N25O36
Molecular Weight3138.22 g/mol
Exact Mass3133.90
IUPAC Name(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccccc2)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.CCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(C)=O.COC(=O)[C@@](Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(=O)O.COC(=O)[C@](Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(=O)O.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C40H47ClFN5O9.C29H29ClFN5O6.2C27H25ClFN5O7.C26H23ClFN5O7/c1-10-52-34(49)40(24(3)48,20-25-16-18-27(19-17-25)26-14-12-11-13-15-26)53-21-28-23(2)29(42)33(54-28)46-22-43-30-31(46)44-35(41)45-32(30)47(36(50)55-38(4,5)6)37(51)56-39(7,8)9;1-3-40-27(39)29(16(2)37,13-17-9-11-19(12-10-17)18-7-5-4-6-8-18)41-14-20-23(38)21(31)26(42-20)36-15-33-22-24(32)34-28(30)35-25(22)36;2*1-39-25(38)27(24(36)37,11-14-7-9-16(10-8-14)15-5-3-2-4-6-15)40-12-17-20(35)18(29)23(41-17)34-13-31-19-21(30)32-26(28)33-22(19)34;27-25-31-20(29)18-21(32-25)33(12-30-18)22-17(28)19(34)16(40-22)11-39-26(23(35)36,24(37)38)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h11-19,22-23,28-29,33H,10,20-21H2,1-9H3;4-12,15,20-21,23,26,38H,3,13-14H2,1-2H3,(H2,32,34,35);2*2-10,13,17-18,20,23,35H,11-12H2,1H3,(H,36,37)(H2,30,32,33);1-9,12,16-17,19,22,34H,10-11H2,(H,35,36)(H,37,38)(H2,29,31,32)/t23-,28-,29+,33-,40?;20-,21+,23-,26-,29?;17-,18+,20-,23-,27+;17-,18+,20-,23-,27-;16-,17+,19-,22-/m11111/s1
InChIKeyJSOSSOUAAIUOMA-MKOOMCBQSA-N
XLogP18.98
TPSA839.68 Ų
H-Bond Donors12
H-Bond Acceptors56
Rotatable Bonds48
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003138.22
LogP ≤ 518.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(hydroxymethyl)phenyl]methyl]propanedioic acid;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-methoxyphenyl)methyl]-3-oxobutanoate
CID 157192262
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
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-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 134338208
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
diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
CID 134326671
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(ethoxycarbonylamino)phenyl]methyl]propanedioic acid;methane
CID 157391308
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]propanedioic acid
CID 134338140
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-hydroxyphenyl)methyl]propanedioic acid
CID 134327019
2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
CID 142302785
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-oxobutanoate
CID 134338148
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid
CID 135194272
diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 135182333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate?
The IUPAC name of (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate (CID 159011783) is (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate.
What is the SMILES notation for (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate?
The canonical SMILES for (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate is CCOC(=O)C(Cc1ccc(-c2ccccc2)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.CCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(C)=O.COC(=O)[C@@](Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(=O)O.COC(=O)[C@](Cc1ccc(-c2ccccc2)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(=O)O.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate?
The InChIKey is JSOSSOUAAIUOMA-MKOOMCBQSA-N. The full InChI is InChI=1S/C40H47ClFN5O9.C29H29ClFN5O6.2C27H25ClFN5O7.C26H23ClFN5O7/c1-10-52-34(49)40(24(3)48,20-25-16-18-27(19-17-25)26-14-12-11-13-15-26)53-21-28-23(2)29(42)33(54-28)46-22-43-30-31(46)44-35(41)45-32(30)47(36(50)55-38(4,5)6)37(51)56-39(7,8)9;1-3-40-27(39)29(16(2)37,13-17-9-11-19(12-10-17)18-7-5-4-6-8-18)41-14-20-23(38)21(31)26(42-20)36-15-33-22-24(32)34-28(30)35-25(22)36;2*1-39-25(38)27(24(36)37,11-14-7-9-16(10-8-14)15-5-3-2-4-6-15)40-12-17-20(35)18(29)23(41-17)34-13-31-19-21(30)32-26(28)33-22(19)34;27-25-31-20(29)18-21(32-25)33(12-30-18)22-17(28)19(34)16(40-22)11-39-26(23(35)36,24(37)38)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h11-19,22-23,28-29,33H,10,20-21H2,1-9H3;4-12,15,20-21,23,26,38H,3,13-14H2,1-2H3,(H2,32,34,35);2*2-10,13,17-18,20,23,35H,11-12H2,1H3,(H,36,37)(H2,30,32,33);1-9,12,16-17,19,22,34H,10-11H2,(H,35,36)(H,37,38)(H2,29,31,32)/t23-,28-,29+,33-,40?;20-,21+,23-,26-,29?;17-,18+,20-,23-,27+;17-,18+,20-,23-,27-;16-,17+,19-,22-/m11111/s1.
What are the key properties of (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate?
(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate has a molecular weight of 3138.22 g/mol, XLogP of 18.98, 48 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;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-phenylphenyl)methyl]butanoate is sourced from PubChem (CID 159011783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).