[(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

C130H197Cl3N61O58P7 — CID 167628860

IUPAC[(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILESCC(C)CNc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[C@@](CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.CC(C)CNc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[C@](CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.COC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cc1nc(NC(C)C)c2cnn([C@@H]3O[C@H](CO[C@@](CO)(Cc4nn[nH]n4)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NC(C)C)c2cnn([C@@H]3O[C@H](CO[C@](CO)(Cc4nn[nH]n4)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=c1[nH]c(C[C@](CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)no1
InChIInChI=1S/C20H27ClN7O10P.2C19H30N9O8P.2C18H27ClN9O8P.2C18H28N9O8P/c21-18-25-15(23-9-3-1-2-4-9)10-6-22-28(16(10)26-18)17-14(31)13(30)11(37-17)7-36-20(8-29,39(33,34)35)5-12-24-19(32)38-27-12;2*1-9(2)21-16-11-6-20-28(17(11)23-10(3)22-16)18-15(30)14(29)12(36-18)7-35-19(8-34-4,37(31,32)33)5-13-24-26-27-25-13;2*1-8(2)4-20-14-9-5-21-28(15(9)23-17(19)22-14)16-13(31)12(30)10(36-16)6-35-18(7-29,37(32,33)34)3-11-24-26-27-25-11;2*1-8(2)20-15-10-5-19-27(16(10)22-9(3)21-15)17-14(30)13(29)11(35-17)6-34-18(7-28,36(31,32)33)4-12-23-25-26-24-12/h6,9,11,13-14,17,29-31H,1-5,7-8H2,(H,23,25,26)(H,24,27,32)(H2,33,34,35);2*6,9,12,14-15,18,29-30H,5,7-8H2,1-4H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27);2*5,8,10,12-13,16,29-31H,3-4,6-7H2,1-2H3,(H,20,22,23)(H2,32,33,34)(H,24,25,26,27);2*5,8,11,13-14,17,28-30H,4,6-7H2,1-3H3,(H,20,21,22)(H2,31,32,33)(H,23,24,25,26)/t11-,13-,14-,17-,20+;12-,14-,15-,18-,19+;12-,14-,15-,18-,19-;10-,12-,13-,16-,18+;10-,12-,13-,16-,18-;11-,13-,14-,17-,18+;11-,13-,14-,17-,18-/m1111111/s1
InChIKeyNMRBSIJMPSAWDP-FLNIOSEBSA-N
MW3865.55 g/mol
LogP-8.97
Rot. Bonds74

About [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

[(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 167628860) has the molecular formula C130H197Cl3N61O58P7 and a molecular weight of 3865.55 g/mol. Its IUPAC name is [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
PubChem CID167628860
Molecular FormulaC130H197Cl3N61O58P7
Molecular Weight3865.55 g/mol
Exact Mass3862.16
IUPAC Name[(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILESCC(C)CNc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[C@@](CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.CC(C)CNc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[C@](CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.COC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cc1nc(NC(C)C)c2cnn([C@@H]3O[C@H](CO[C@@](CO)(Cc4nn[nH]n4)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NC(C)C)c2cnn([C@@H]3O[C@H](CO[C@](CO)(Cc4nn[nH]n4)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=c1[nH]c(C[C@](CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)no1
InChIInChI=1S/C20H27ClN7O10P.2C19H30N9O8P.2C18H27ClN9O8P.2C18H28N9O8P/c21-18-25-15(23-9-3-1-2-4-9)10-6-22-28(16(10)26-18)17-14(31)13(30)11(37-17)7-36-20(8-29,39(33,34)35)5-12-24-19(32)38-27-12;2*1-9(2)21-16-11-6-20-28(17(11)23-10(3)22-16)18-15(30)14(29)12(36-18)7-35-19(8-34-4,37(31,32)33)5-13-24-26-27-25-13;2*1-8(2)4-20-14-9-5-21-28(15(9)23-17(19)22-14)16-13(31)12(30)10(36-16)6-35-18(7-29,37(32,33)34)3-11-24-26-27-25-11;2*1-8(2)20-15-10-5-19-27(16(10)22-9(3)21-15)17-14(30)13(29)11(35-17)6-34-18(7-28,36(31,32)33)4-12-23-25-26-24-12/h6,9,11,13-14,17,29-31H,1-5,7-8H2,(H,23,25,26)(H,24,27,32)(H2,33,34,35);2*6,9,12,14-15,18,29-30H,5,7-8H2,1-4H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27);2*5,8,10,12-13,16,29-31H,3-4,6-7H2,1-2H3,(H,20,22,23)(H2,32,33,34)(H,24,25,26,27);2*5,8,11,13-14,17,28-30H,4,6-7H2,1-3H3,(H,20,21,22)(H2,31,32,33)(H,23,24,25,26)/t11-,13-,14-,17-,20+;12-,14-,15-,18-,19+;12-,14-,15-,18-,19-;10-,12-,13-,16-,18+;10-,12-,13-,16-,18-;11-,13-,14-,17-,18+;11-,13-,14-,17-,18-/m1111111/s1
InChIKeyNMRBSIJMPSAWDP-FLNIOSEBSA-N
XLogP-8.97
TPSA1709.82 Ų
H-Bond Donors47
H-Bond Acceptors98
Rotatable Bonds74
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003865.55
LogP ≤ 5-8.97
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1098

Analyze [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid 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,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
CID 167711849
[(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
CID 164819901
[(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid
CID 163628656
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
CID 149147609
[(2R)-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-pyrimidin-2-ylpropan-2-yl]phosphonic acid
CID 175732723
[2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dimethoxypropan-2-yl]phosphonic 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-(2-hydroxyethoxy)propan-2-yl]phosphonic 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-yl)propan-2-yl]phosphonic acid
CID 161009274
[(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
CID 163819281
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
[2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
CID 167163280
[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-(2-hydroxyethoxy)propan-2-yl]phosphonic acid
CID 148586099
[(2R)-2-[[(2R,3S,4R,5R)-5-[6-but-1-ynyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic 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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5S)-5-[6-chloro-4-[(4-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(spiro[3.3]heptan-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[4-(cyclopropylmethylamino)-6-ethylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
CID 158179462
[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-hydroxyethoxy)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dimethoxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
CID 165038566

Frequently Asked Questions

What is the IUPAC name of [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The IUPAC name of [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (CID 167628860) is [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.
What is the SMILES notation for [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The canonical SMILES for [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is CC(C)CNc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[C@@](CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.CC(C)CNc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[C@](CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.COC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COC[C@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cc1nc(NC(C)C)c2cnn([C@@H]3O[C@H](CO[C@@](CO)(Cc4nn[nH]n4)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NC(C)C)c2cnn([C@@H]3O[C@H](CO[C@](CO)(Cc4nn[nH]n4)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=c1[nH]c(C[C@](CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)no1.
What is the InChIKey of [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The InChIKey is NMRBSIJMPSAWDP-FLNIOSEBSA-N. The full InChI is InChI=1S/C20H27ClN7O10P.2C19H30N9O8P.2C18H27ClN9O8P.2C18H28N9O8P/c21-18-25-15(23-9-3-1-2-4-9)10-6-22-28(16(10)26-18)17-14(31)13(30)11(37-17)7-36-20(8-29,39(33,34)35)5-12-24-19(32)38-27-12;2*1-9(2)21-16-11-6-20-28(17(11)23-10(3)22-16)18-15(30)14(29)12(36-18)7-35-19(8-34-4,37(31,32)33)5-13-24-26-27-25-13;2*1-8(2)4-20-14-9-5-21-28(15(9)23-17(19)22-14)16-13(31)12(30)10(36-16)6-35-18(7-29,37(32,33)34)3-11-24-26-27-25-11;2*1-8(2)20-15-10-5-19-27(16(10)22-9(3)21-15)17-14(30)13(29)11(35-17)6-34-18(7-28,36(31,32)33)4-12-23-25-26-24-12/h6,9,11,13-14,17,29-31H,1-5,7-8H2,(H,23,25,26)(H,24,27,32)(H2,33,34,35);2*6,9,12,14-15,18,29-30H,5,7-8H2,1-4H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27);2*5,8,10,12-13,16,29-31H,3-4,6-7H2,1-2H3,(H,20,22,23)(H2,32,33,34)(H,24,25,26,27);2*5,8,11,13-14,17,28-30H,4,6-7H2,1-3H3,(H,20,21,22)(H2,31,32,33)(H,23,24,25,26)/t11-,13-,14-,17-,20+;12-,14-,15-,18-,19+;12-,14-,15-,18-,19-;10-,12-,13-,16-,18+;10-,12-,13-,16-,18-;11-,13-,14-,17-,18+;11-,13-,14-,17-,18-/m1111111/s1.
What are the key properties of [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
[(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 3865.55 g/mol, XLogP of -8.97, 74 rotatable bonds, 47 hydrogen bond donors, and 98 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 167628860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).