[(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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid

C126H172Cl6F4N36O49P6 — CID 159602844

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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
SMILESCC#CC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC#CC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.C[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccc(F)cc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cn1cnc(CC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)c1.Cn1nnc(CC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)n1.O=P(O)(O)C(CO)(COCC(F)(F)F)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H26ClFN5O8P.C22H31ClN7O8P.2C21H29ClN5O8P.C20H28ClF3N5O9P.C20H29ClN9O8P/c1-22(9-30,38(33,34)35)36-8-15-16(31)17(32)20(37-15)29-19-13(7-25-29)18(27-21(23)28-19)26-14-5-3-10-2-4-11(24)6-12(10)14;1-29-8-13(24-11-29)6-22(10-31,39(34,35)36)37-9-15-16(32)17(33)20(38-15)30-19-14(7-25-30)18(27-21(23)28-19)26-12-4-2-3-5-12;2*1-2-3-8-21(11-28,36(31,32)33)34-10-14-15(29)16(30)19(35-14)27-18-13(9-23-27)17(25-20(22)26-18)24-12-6-4-5-7-12;21-18-27-15(26-10-3-1-2-4-10)11-5-25-29(16(11)28-18)17-14(32)13(31)12(38-17)6-37-19(7-30,39(33,34)35)8-36-9-20(22,23)24;1-29-27-13(26-28-29)6-20(9-31,39(34,35)36)37-8-12-14(32)15(33)18(38-12)30-17-11(7-22-30)16(24-19(21)25-17)23-10-4-2-3-5-10/h2,4,6-7,14-17,20,30-32H,3,5,8-9H2,1H3,(H,26,27,28)(H2,33,34,35);7-8,11-12,15-17,20,31-33H,2-6,9-10H2,1H3,(H,26,27,28)(H2,34,35,36);2*9,12,14-16,19,28-30H,4-8,10-11H2,1H3,(H,24,25,26)(H2,31,32,33);5,10,12-14,17,30-32H,1-4,6-9H2,(H,26,27,28)(H2,33,34,35);7,10,12,14-15,18,31-33H,2-6,8-9H2,1H3,(H,23,24,25)(H2,34,35,36)/t14-,15-,16-,17-,20-,22-;15-,16-,17-,20-,22?;14-,15-,16-,19-,21+;14-,15-,16-,19-,21-;12-,13-,14-,17-,19?;12-,14-,15-,18-,20?/m111111/s1
InChIKeyMLRXQPZBHSWILV-RKVYCYMMSA-N
MW3449.52 g/mol
LogP3.07
Rot. Bonds57

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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid (PubChem CID 159602844) has the molecular formula C126H172Cl6F4N36O49P6 and a molecular weight of 3449.52 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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
PubChem CID159602844
Molecular FormulaC126H172Cl6F4N36O49P6
Molecular Weight3449.52 g/mol
Exact Mass3444.86
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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
SMILESCC#CC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC#CC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.C[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccc(F)cc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cn1cnc(CC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)c1.Cn1nnc(CC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)n1.O=P(O)(O)C(CO)(COCC(F)(F)F)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H26ClFN5O8P.C22H31ClN7O8P.2C21H29ClN5O8P.C20H28ClF3N5O9P.C20H29ClN9O8P/c1-22(9-30,38(33,34)35)36-8-15-16(31)17(32)20(37-15)29-19-13(7-25-29)18(27-21(23)28-19)26-14-5-3-10-2-4-11(24)6-12(10)14;1-29-8-13(24-11-29)6-22(10-31,39(34,35)36)37-9-15-16(32)17(33)20(38-15)30-19-14(7-25-30)18(27-21(23)28-19)26-12-4-2-3-5-12;2*1-2-3-8-21(11-28,36(31,32)33)34-10-14-15(29)16(30)19(35-14)27-18-13(9-23-27)17(25-20(22)26-18)24-12-6-4-5-7-12;21-18-27-15(26-10-3-1-2-4-10)11-5-25-29(16(11)28-18)17-14(32)13(31)12(38-17)6-37-19(7-30,39(33,34)35)8-36-9-20(22,23)24;1-29-27-13(26-28-29)6-20(9-31,39(34,35)36)37-8-12-14(32)15(33)18(38-12)30-17-11(7-22-30)16(24-19(21)25-17)23-10-4-2-3-5-10/h2,4,6-7,14-17,20,30-32H,3,5,8-9H2,1H3,(H,26,27,28)(H2,33,34,35);7-8,11-12,15-17,20,31-33H,2-6,9-10H2,1H3,(H,26,27,28)(H2,34,35,36);2*9,12,14-16,19,28-30H,4-8,10-11H2,1H3,(H,24,25,26)(H2,31,32,33);5,10,12-14,17,30-32H,1-4,6-9H2,(H,26,27,28)(H2,33,34,35);7,10,12,14-15,18,31-33H,2-6,8-9H2,1H3,(H,23,24,25)(H2,34,35,36)/t14-,15-,16-,17-,20-,22-;15-,16-,17-,20-,22?;14-,15-,16-,19-,21+;14-,15-,16-,19-,21-;12-,13-,14-,17-,19?;12-,14-,15-,18-,20?/m111111/s1
InChIKeyMLRXQPZBHSWILV-RKVYCYMMSA-N
XLogP3.07
TPSA1224.51 Ų
H-Bond Donors36
H-Bond Acceptors73
Rotatable Bonds57
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003449.52
LogP ≤ 53.07
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1073

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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid with MolForge

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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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid (CID 159602844) 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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid is CC#CC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC#CC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.C[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccc(F)cc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cn1cnc(CC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)c1.Cn1nnc(CC(CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)n1.O=P(O)(O)C(CO)(COCC(F)(F)F)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?
The InChIKey is MLRXQPZBHSWILV-RKVYCYMMSA-N. The full InChI is InChI=1S/C22H26ClFN5O8P.C22H31ClN7O8P.2C21H29ClN5O8P.C20H28ClF3N5O9P.C20H29ClN9O8P/c1-22(9-30,38(33,34)35)36-8-15-16(31)17(32)20(37-15)29-19-13(7-25-29)18(27-21(23)28-19)26-14-5-3-10-2-4-11(24)6-12(10)14;1-29-8-13(24-11-29)6-22(10-31,39(34,35)36)37-9-15-16(32)17(33)20(38-15)30-19-14(7-25-30)18(27-21(23)28-19)26-12-4-2-3-5-12;2*1-2-3-8-21(11-28,36(31,32)33)34-10-14-15(29)16(30)19(35-14)27-18-13(9-23-27)17(25-20(22)26-18)24-12-6-4-5-7-12;21-18-27-15(26-10-3-1-2-4-10)11-5-25-29(16(11)28-18)17-14(32)13(31)12(38-17)6-37-19(7-30,39(33,34)35)8-36-9-20(22,23)24;1-29-27-13(26-28-29)6-20(9-31,39(34,35)36)37-8-12-14(32)15(33)18(38-12)30-17-11(7-22-30)16(24-19(21)25-17)23-10-4-2-3-5-10/h2,4,6-7,14-17,20,30-32H,3,5,8-9H2,1H3,(H,26,27,28)(H2,33,34,35);7-8,11-12,15-17,20,31-33H,2-6,9-10H2,1H3,(H,26,27,28)(H2,34,35,36);2*9,12,14-16,19,28-30H,4-8,10-11H2,1H3,(H,24,25,26)(H2,31,32,33);5,10,12-14,17,30-32H,1-4,6-9H2,(H,26,27,28)(H2,33,34,35);7,10,12,14-15,18,31-33H,2-6,8-9H2,1H3,(H,23,24,25)(H2,34,35,36)/t14-,15-,16-,17-,20-,22-;15-,16-,17-,20-,22?;14-,15-,16-,19-,21+;14-,15-,16-,19-,21-;12-,13-,14-,17-,19?;12-,14-,15-,18-,20?/m111111/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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 3449.52 g/mol, XLogP of 3.07, 57 rotatable bonds, 36 hydrogen bond donors, and 73 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-hydroxyhex-4-yn-2-yl]phosphonic acid;[(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-hydroxyhex-4-yn-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-(1-methylimidazol-4-yl)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-(2-methyltetrazol-5-yl)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-(2,2,2-trifluoroethoxy)propan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 159602844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).