2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid

C194H186F3N29O53 — CID 167582280

IUPAC2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid
SMILESCOC(=O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Cc1cc(CCC(=O)c2ccccc2C(=O)O)cc(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)c1.Nc1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)ccc2C(=O)O)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2ccc(CCC(=O)c3ccccc3C(=O)O)cc2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H28N4O9.C28H25F3N4O7.C28H26N4O9.C28H28N4O7.C27H27N5O7.2C27H26N4O7/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;29-28(30,31)15-9-14(5-6-20(36)17-3-1-2-4-18(17)27(39)40)10-16(11-15)41-12-21-23(37)24(38)26(42-21)35-13-34-22-19(32)7-8-33-25(22)35;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;1-15-10-16(6-7-21(33)18-4-2-3-5-19(18)28(36)37)12-17(11-15)38-13-22-24(34)25(35)27(39-22)32-14-31-23-20(29)8-9-30-26(23)32;28-17-7-5-14(6-8-19(33)15-3-1-2-4-16(15)27(36)37)11-20(17)38-12-21-23(34)24(35)26(39-21)32-13-31-22-18(29)9-10-30-25(22)32;28-19-10-11-29-25-22(19)30-14-31(25)26-24(34)23(33)21(38-26)13-37-16-5-3-4-15(12-16)8-9-20(32)17-6-1-2-7-18(17)27(35)36;28-19-11-12-29-25-22(19)30-14-31(25)26-24(34)23(33)21(38-26)13-37-16-8-5-15(6-9-16)7-10-20(32)17-3-1-2-4-18(17)27(35)36/h2-6,8,10-12,14,22,24-25,27,35-36H,7,9,13H2,1H3,(H2,30,31)(H,37,38);1-4,7-11,13,21,23-24,26,37-38H,5-6,12H2,(H2,32,33)(H,39,40);1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12H2,(H2,29,30)(H,36,37)(H,38,39);2-5,8-12,14,22,24-25,27,34-35H,6-7,13H2,1H3,(H2,29,30)(H,36,37);1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12,28H2,(H2,29,30)(H,36,37);1-7,10-12,14,21,23-24,26,33-34H,8-9,13H2,(H2,28,29)(H,35,36);1-6,8-9,11-12,14,21,23-24,26,33-34H,7,10,13H2,(H2,28,29)(H,35,36)/t22-,24-,25-,27-;2*21-,23-,24-,26-;22-,24-,25-,27-;3*21-,23-,24-,26-/m1111111/s1
InChIKeyHIHYCJFUMVPEHG-ZITCZDMYSA-N
MW3828.77 g/mol
LogP15.97
Rot. Bonds65

About 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid

2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid (PubChem CID 167582280) has the molecular formula C194H186F3N29O53 and a molecular weight of 3828.77 g/mol. Its IUPAC name is 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid
PubChem CID167582280
Molecular FormulaC194H186F3N29O53
Molecular Weight3828.77 g/mol
Exact Mass3826.27
IUPAC Name2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid
SMILESCOC(=O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Cc1cc(CCC(=O)c2ccccc2C(=O)O)cc(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)c1.Nc1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)ccc2C(=O)O)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2ccc(CCC(=O)c3ccccc3C(=O)O)cc2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H28N4O9.C28H25F3N4O7.C28H26N4O9.C28H28N4O7.C27H27N5O7.2C27H26N4O7/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;29-28(30,31)15-9-14(5-6-20(36)17-3-1-2-4-18(17)27(39)40)10-16(11-15)41-12-21-23(37)24(38)26(42-21)35-13-34-22-19(32)7-8-33-25(22)35;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;1-15-10-16(6-7-21(33)18-4-2-3-5-19(18)28(36)37)12-17(11-15)38-13-22-24(34)25(35)27(39-22)32-14-31-23-20(29)8-9-30-26(23)32;28-17-7-5-14(6-8-19(33)15-3-1-2-4-16(15)27(36)37)11-20(17)38-12-21-23(34)24(35)26(39-21)32-13-31-22-18(29)9-10-30-25(22)32;28-19-10-11-29-25-22(19)30-14-31(25)26-24(34)23(33)21(38-26)13-37-16-5-3-4-15(12-16)8-9-20(32)17-6-1-2-7-18(17)27(35)36;28-19-11-12-29-25-22(19)30-14-31(25)26-24(34)23(33)21(38-26)13-37-16-8-5-15(6-9-16)7-10-20(32)17-3-1-2-4-18(17)27(35)36/h2-6,8,10-12,14,22,24-25,27,35-36H,7,9,13H2,1H3,(H2,30,31)(H,37,38);1-4,7-11,13,21,23-24,26,37-38H,5-6,12H2,(H2,32,33)(H,39,40);1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12H2,(H2,29,30)(H,36,37)(H,38,39);2-5,8-12,14,22,24-25,27,34-35H,6-7,13H2,1H3,(H2,29,30)(H,36,37);1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12,28H2,(H2,29,30)(H,36,37);1-7,10-12,14,21,23-24,26,33-34H,8-9,13H2,(H2,28,29)(H,35,36);1-6,8-9,11-12,14,21,23-24,26,33-34H,7,10,13H2,(H2,28,29)(H,35,36)/t22-,24-,25-,27-;2*21-,23-,24-,26-;22-,24-,25-,27-;3*21-,23-,24-,26-/m1111111/s1
InChIKeyHIHYCJFUMVPEHG-ZITCZDMYSA-N
XLogP15.97
TPSA1279.76 Ų
H-Bond Donors30
H-Bond Acceptors74
Rotatable Bonds65
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003828.77
LogP ≤ 515.97
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1074

Analyze 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid?
The IUPAC name of 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid (CID 167582280) is 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid.
What is the SMILES notation for 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid?
The canonical SMILES for 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid is COC(=O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Cc1cc(CCC(=O)c2ccccc2C(=O)O)cc(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)c1.Nc1ccc(CCC(=O)c2ccccc2C(=O)O)cc1OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)ccc2C(=O)O)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2ccc(CCC(=O)c3ccccc3C(=O)O)cc2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid?
The InChIKey is HIHYCJFUMVPEHG-ZITCZDMYSA-N. The full InChI is InChI=1S/C29H28N4O9.C28H25F3N4O7.C28H26N4O9.C28H28N4O7.C27H27N5O7.2C27H26N4O7/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;29-28(30,31)15-9-14(5-6-20(36)17-3-1-2-4-18(17)27(39)40)10-16(11-15)41-12-21-23(37)24(38)26(42-21)35-13-34-22-19(32)7-8-33-25(22)35;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;1-15-10-16(6-7-21(33)18-4-2-3-5-19(18)28(36)37)12-17(11-15)38-13-22-24(34)25(35)27(39-22)32-14-31-23-20(29)8-9-30-26(23)32;28-17-7-5-14(6-8-19(33)15-3-1-2-4-16(15)27(36)37)11-20(17)38-12-21-23(34)24(35)26(39-21)32-13-31-22-18(29)9-10-30-25(22)32;28-19-10-11-29-25-22(19)30-14-31(25)26-24(34)23(33)21(38-26)13-37-16-5-3-4-15(12-16)8-9-20(32)17-6-1-2-7-18(17)27(35)36;28-19-11-12-29-25-22(19)30-14-31(25)26-24(34)23(33)21(38-26)13-37-16-8-5-15(6-9-16)7-10-20(32)17-3-1-2-4-18(17)27(35)36/h2-6,8,10-12,14,22,24-25,27,35-36H,7,9,13H2,1H3,(H2,30,31)(H,37,38);1-4,7-11,13,21,23-24,26,37-38H,5-6,12H2,(H2,32,33)(H,39,40);1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12H2,(H2,29,30)(H,36,37)(H,38,39);2-5,8-12,14,22,24-25,27,34-35H,6-7,13H2,1H3,(H2,29,30)(H,36,37);1-5,7,9-11,13,21,23-24,26,34-35H,6,8,12,28H2,(H2,29,30)(H,36,37);1-7,10-12,14,21,23-24,26,33-34H,8-9,13H2,(H2,28,29)(H,35,36);1-6,8-9,11-12,14,21,23-24,26,33-34H,7,10,13H2,(H2,28,29)(H,35,36)/t22-,24-,25-,27-;2*21-,23-,24-,26-;22-,24-,25-,27-;3*21-,23-,24-,26-/m1111111/s1.
What are the key properties of 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid?
2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid has a molecular weight of 3828.77 g/mol, XLogP of 15.97, 65 rotatable bonds, 30 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;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;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-methylphenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid is sourced from PubChem (CID 167582280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).