2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

C131H184Cl4N42O54P6 — CID 159786399

IUPAC2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESCC(C)(C)C#Cc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.COC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCC4)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cc1ccc([C@@H](C)Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COC(CO)(CO)P(=O)(O)O)[C@@H](O)[C@H]2O)cc1.O=C(O)c1ccccc1COCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H33ClN5O11P.C24H36N5O9P.C22H29ClN5O9P.C20H29ClN9O9P.C20H30N9O8P.C19H27ClN9O8P/c27-25-30-21(29-15-6-2-3-7-15)17-9-28-32(22(17)31-25)23-20(35)19(34)18(43-23)11-42-26(12-33,44(38,39)40)13-41-10-14-5-1-4-8-16(14)24(36)37;1-23(2,3)9-8-17-27-20(26-14-6-4-5-7-14)15-10-25-29(21(15)28-17)22-19(33)18(32)16(38-22)11-37-24(12-30,13-31)39(34,35)36;1-11-3-5-13(6-4-11)12(2)25-18-14-7-24-28(19(14)27-21(23)26-18)20-17(32)16(31)15(37-20)8-36-22(9-29,10-30)38(33,34)35;21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13;1-10-22-17(24-11-4-3-5-11)12-7-21-29(18(12)23-10)19-16(31)15(30)13(37-19)8-36-20(9-35-2,38(32,33)34)6-14-25-27-28-26-14;1-35-8-19(38(32,33)34,4-12-25-27-28-26-12)36-7-11-13(30)14(31)17(37-11)29-16-10(6-22-29)15(23-18(20)24-16)21-5-9-2-3-9/h1,4-5,8-9,15,18-20,23,33-35H,2-3,6-7,10-13H2,(H,36,37)(H,29,30,31)(H2,38,39,40);10,14,16,18-19,22,30-33H,4-7,11-13H2,1-3H3,(H,26,27,28)(H2,34,35,36);3-7,12,15-17,20,29-32H,8-10H2,1-2H3,(H,25,26,27)(H2,33,34,35);5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29);7,11,13,15-16,19,30-31H,3-6,8-9H2,1-2H3,(H,22,23,24)(H2,32,33,34)(H,25,26,27,28);6,9,11,13-14,17,30-31H,2-5,7-8H2,1H3,(H,21,23,24)(H2,32,33,34)(H,25,26,27,28)/t18-,19-,20-,23-,26?;16-,18-,19-,22-;12-,15-,16-,17-,20-;12-,14-,15-,18-,20?;13-,15-,16-,19-,20-;11-,13-,14-,17-,19+/m111111/s1
InChIKeyNHZQUNMAJRSCMR-GCQBTRBWSA-N
MW3538.81 g/mol
LogP-0.93
Rot. Bonds67

About 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (PubChem CID 159786399) has the molecular formula C131H184Cl4N42O54P6 and a molecular weight of 3538.81 g/mol. Its IUPAC name is 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
PubChem CID159786399
Molecular FormulaC131H184Cl4N42O54P6
Molecular Weight3538.81 g/mol
Exact Mass3535.01
IUPAC Name2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESCC(C)(C)C#Cc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.COC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCC4)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cc1ccc([C@@H](C)Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COC(CO)(CO)P(=O)(O)O)[C@@H](O)[C@H]2O)cc1.O=C(O)c1ccccc1COCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H33ClN5O11P.C24H36N5O9P.C22H29ClN5O9P.C20H29ClN9O9P.C20H30N9O8P.C19H27ClN9O8P/c27-25-30-21(29-15-6-2-3-7-15)17-9-28-32(22(17)31-25)23-20(35)19(34)18(43-23)11-42-26(12-33,44(38,39)40)13-41-10-14-5-1-4-8-16(14)24(36)37;1-23(2,3)9-8-17-27-20(26-14-6-4-5-7-14)15-10-25-29(21(15)28-17)22-19(33)18(32)16(38-22)11-37-24(12-30,13-31)39(34,35)36;1-11-3-5-13(6-4-11)12(2)25-18-14-7-24-28(19(14)27-21(23)26-18)20-17(32)16(31)15(37-20)8-36-22(9-29,10-30)38(33,34)35;21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13;1-10-22-17(24-11-4-3-5-11)12-7-21-29(18(12)23-10)19-16(31)15(30)13(37-19)8-36-20(9-35-2,38(32,33)34)6-14-25-27-28-26-14;1-35-8-19(38(32,33)34,4-12-25-27-28-26-12)36-7-11-13(30)14(31)17(37-11)29-16-10(6-22-29)15(23-18(20)24-16)21-5-9-2-3-9/h1,4-5,8-9,15,18-20,23,33-35H,2-3,6-7,10-13H2,(H,36,37)(H,29,30,31)(H2,38,39,40);10,14,16,18-19,22,30-33H,4-7,11-13H2,1-3H3,(H,26,27,28)(H2,34,35,36);3-7,12,15-17,20,29-32H,8-10H2,1-2H3,(H,25,26,27)(H2,33,34,35);5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29);7,11,13,15-16,19,30-31H,3-6,8-9H2,1-2H3,(H,22,23,24)(H2,32,33,34)(H,25,26,27,28);6,9,11,13-14,17,30-31H,2-5,7-8H2,1H3,(H,21,23,24)(H2,32,33,34)(H,25,26,27,28)/t18-,19-,20-,23-,26?;16-,18-,19-,22-;12-,15-,16-,17-,20-;12-,14-,15-,18-,20?;13-,15-,16-,19-,20-;11-,13-,14-,17-,19+/m111111/s1
InChIKeyNHZQUNMAJRSCMR-GCQBTRBWSA-N
XLogP-0.93
TPSA1391.46 Ų
H-Bond Donors40
H-Bond Acceptors80
Rotatable Bonds67
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003538.81
LogP ≤ 5-0.93
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1080

Analyze 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid with MolForge

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What is the IUPAC name of 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The IUPAC name of 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (CID 159786399) is 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.
What is the SMILES notation for 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The canonical SMILES for 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is CC(C)(C)C#Cc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(CO)(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.COC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCC4)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cc1ccc([C@@H](C)Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COC(CO)(CO)P(=O)(O)O)[C@@H](O)[C@H]2O)cc1.O=C(O)c1ccccc1COCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The InChIKey is NHZQUNMAJRSCMR-GCQBTRBWSA-N. The full InChI is InChI=1S/C26H33ClN5O11P.C24H36N5O9P.C22H29ClN5O9P.C20H29ClN9O9P.C20H30N9O8P.C19H27ClN9O8P/c27-25-30-21(29-15-6-2-3-7-15)17-9-28-32(22(17)31-25)23-20(35)19(34)18(43-23)11-42-26(12-33,44(38,39)40)13-41-10-14-5-1-4-8-16(14)24(36)37;1-23(2,3)9-8-17-27-20(26-14-6-4-5-7-14)15-10-25-29(21(15)28-17)22-19(33)18(32)16(38-22)11-37-24(12-30,13-31)39(34,35)36;1-11-3-5-13(6-4-11)12(2)25-18-14-7-24-28(19(14)27-21(23)26-18)20-17(32)16(31)15(37-20)8-36-22(9-29,10-30)38(33,34)35;21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13;1-10-22-17(24-11-4-3-5-11)12-7-21-29(18(12)23-10)19-16(31)15(30)13(37-19)8-36-20(9-35-2,38(32,33)34)6-14-25-27-28-26-14;1-35-8-19(38(32,33)34,4-12-25-27-28-26-12)36-7-11-13(30)14(31)17(37-11)29-16-10(6-22-29)15(23-18(20)24-16)21-5-9-2-3-9/h1,4-5,8-9,15,18-20,23,33-35H,2-3,6-7,10-13H2,(H,36,37)(H,29,30,31)(H2,38,39,40);10,14,16,18-19,22,30-33H,4-7,11-13H2,1-3H3,(H,26,27,28)(H2,34,35,36);3-7,12,15-17,20,29-32H,8-10H2,1-2H3,(H,25,26,27)(H2,33,34,35);5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29);7,11,13,15-16,19,30-31H,3-6,8-9H2,1-2H3,(H,22,23,24)(H2,32,33,34)(H,25,26,27,28);6,9,11,13-14,17,30-31H,2-5,7-8H2,1H3,(H,21,23,24)(H2,32,33,34)(H,25,26,27,28)/t18-,19-,20-,23-,26?;16-,18-,19-,22-;12-,15-,16-,17-,20-;12-,14-,15-,18-,20?;13-,15-,16-,19-,20-;11-,13-,14-,17-,19+/m111111/s1.
What are the key properties of 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid has a molecular weight of 3538.81 g/mol, XLogP of -0.93, 67 rotatable bonds, 40 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]benzoic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[4-(cyclobutylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3,3-dimethylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 159786399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).