2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol

C197H194F10N28O43 — CID 167554964

IUPAC2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol
SMILESCOC(=O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)ccc2C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H28N4O9.5C28H28F2N4O5.C28H26N4O9/c1-40-29(39)18-8-6-15(7-9-20(34)16-4-2-3-5-17(16)28(37)38)12-21(18)41-13-22-24(35)25(36)27(42-22)33-14-32-23-19(30)10-11-31-26(23)33;5*1-16-24-26(32-14-31-16)34(15-33-24)23-12-21(35)22(39-23)13-38-18-6-4-5-17(11-18)9-10-27(37)20-8-3-2-7-19(20)25(36)28(27,29)30;29-18-9-10-30-25-22(18)31-13-32(25)26-24(35)23(34)21(41-26)12-40-20-11-14(5-7-17(20)28(38)39)6-8-19(33)15-3-1-2-4-16(15)27(36)37/h2-6,8,10-12,14,22,24-25,27,35-36H,7,9,13H2,1H3,(H2,30,31)(H,37,38);5*2-8,11,14-15,21-23,25,35-37H,9-10,12-13H2,1H3;1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12H2,(H2,29,30)(H,36,37)(H,38,39)/t22-,24-,25-,27-;21-,22+,23+,25?,27+;21-,22+,23+,25+,27+;21-,22+,23+,25+,27-;21-,22+,23+,25-,27+;21-,22+,23+,25-,27-;21-,23-,24-,26-/m1000001/s1
InChIKeyCWUXFWXMJVCLGX-TVYDLIJYSA-N
MW3831.85 g/mol
LogP20.76
Rot. Bonds55

About 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol

2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol (PubChem CID 167554964) has the molecular formula C197H194F10N28O43 and a molecular weight of 3831.85 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol
PubChem CID167554964
Molecular FormulaC197H194F10N28O43
Molecular Weight3831.85 g/mol
Exact Mass3829.37
IUPAC Name2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol
SMILESCOC(=O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)ccc2C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H28N4O9.5C28H28F2N4O5.C28H26N4O9/c1-40-29(39)18-8-6-15(7-9-20(34)16-4-2-3-5-17(16)28(37)38)12-21(18)41-13-22-24(35)25(36)27(42-22)33-14-32-23-19(30)10-11-31-26(23)33;5*1-16-24-26(32-14-31-16)34(15-33-24)23-12-21(35)22(39-23)13-38-18-6-4-5-17(11-18)9-10-27(37)20-8-3-2-7-19(20)25(36)28(27,29)30;29-18-9-10-30-25-22(18)31-13-32(25)26-24(35)23(34)21(41-26)12-40-20-11-14(5-7-17(20)28(38)39)6-8-19(33)15-3-1-2-4-16(15)27(36)37/h2-6,8,10-12,14,22,24-25,27,35-36H,7,9,13H2,1H3,(H2,30,31)(H,37,38);5*2-8,11,14-15,21-23,25,35-37H,9-10,12-13H2,1H3;1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12H2,(H2,29,30)(H,36,37)(H,38,39)/t22-,24-,25-,27-;21-,22+,23+,25?,27+;21-,22+,23+,25+,27+;21-,22+,23+,25+,27-;21-,22+,23+,25-,27+;21-,22+,23+,25-,27-;21-,23-,24-,26-/m1000001/s1
InChIKeyCWUXFWXMJVCLGX-TVYDLIJYSA-N
XLogP20.76
TPSA1017.39 Ų
H-Bond Donors24
H-Bond Acceptors68
Rotatable Bonds55
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003831.85
LogP ≤ 520.76
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1068

Analyze 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol (CID 167554964) is 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol is COC(=O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)ccc2C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol?
The InChIKey is CWUXFWXMJVCLGX-TVYDLIJYSA-N. The full InChI is InChI=1S/C29H28N4O9.5C28H28F2N4O5.C28H26N4O9/c1-40-29(39)18-8-6-15(7-9-20(34)16-4-2-3-5-17(16)28(37)38)12-21(18)41-13-22-24(35)25(36)27(42-22)33-14-32-23-19(30)10-11-31-26(23)33;5*1-16-24-26(32-14-31-16)34(15-33-24)23-12-21(35)22(39-23)13-38-18-6-4-5-17(11-18)9-10-27(37)20-8-3-2-7-19(20)25(36)28(27,29)30;29-18-9-10-30-25-22(18)31-13-32(25)26-24(35)23(34)21(41-26)12-40-20-11-14(5-7-17(20)28(38)39)6-8-19(33)15-3-1-2-4-16(15)27(36)37/h2-6,8,10-12,14,22,24-25,27,35-36H,7,9,13H2,1H3,(H2,30,31)(H,37,38);5*2-8,11,14-15,21-23,25,35-37H,9-10,12-13H2,1H3;1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12H2,(H2,29,30)(H,36,37)(H,38,39)/t22-,24-,25-,27-;21-,22+,23+,25?,27+;21-,22+,23+,25+,27+;21-,22+,23+,25+,27-;21-,22+,23+,25-,27+;21-,22+,23+,25-,27-;21-,23-,24-,26-/m1000001/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol?
2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol has a molecular weight of 3831.85 g/mol, XLogP of 20.76, 55 rotatable bonds, 24 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-[3-(2-carboxyphenyl)-3-oxopropyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-methoxycarbonylphenyl]propanoyl]benzoic acid;(1S,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol is sourced from PubChem (CID 167554964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).