About [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane
[1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane (PubChem CID 164954013) has the molecular formula C92H142Cl4N25O40P5
and a molecular weight of 2534.97 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane.
Frequently Asked Questions
What is the IUPAC name of [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane?
The IUPAC name of [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane (CID 164954013) is [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane.
What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane?
The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane is C.C.C.C.CC(CO)(OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.C[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(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.Cc1nc(N)c2cnn([C@@H]3O[C@H](COC(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)C(CO)OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane?
The InChIKey is AXRSVORANWAIDT-TTYHHAQPSA-N. The full InChI is InChI=1S/C22H27ClN5O8P.2C18H27ClN5O8P.C17H25ClN5O8P.C13H20N5O8P.4CH4/c1-22(10-29,37(32,33)34)35-9-15-16(30)17(31)20(36-15)28-19-13(8-24-28)18(26-21(23)27-19)25-14-7-6-11-4-2-3-5-12(11)14;2*1-18(8-25,33(28,29)30)31-7-11-12(26)13(27)16(32-11)24-15-10(6-20-24)14(22-17(19)23-15)21-9-4-2-3-5-9;18-11-5-9(19-8-3-1-2-4-8)13-16(20-11)23(22-21-13)17-15(26)14(25)10(31-17)7-30-12(6-24)32(27,28)29;1-5-16-11(14)6-2-15-18(12(6)17-5)13-10(21)9(20)7(26-13)4-25-8(3-19)27(22,23)24;;;;/h2-5,8,14-17,20,29-31H,6-7,9-10H2,1H3,(H,25,26,27)(H2,32,33,34);2*6,9,11-13,16,25-27H,2-5,7-8H2,1H3,(H,21,22,23)(H2,28,29,30);5,8,10,12,14-15,17,24-26H,1-4,6-7H2,(H,19,20)(H2,27,28,29);2,7-10,13,19-21H,3-4H2,1H3,(H2,14,16,17)(H2,22,23,24);4*1H4/t14-,15-,16-,17-,20-,22?;11-,12-,13-,16-,18+;11-,12-,13-,16-,18-;10-,12?,14-,15-,17-;7-,8?,9-,10-,13-;;;;/m11111..../s1.
What are the key properties of [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane?
[1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane has a molecular weight of 2534.97 g/mol, XLogP of 2.17, 38 rotatable bonds, 30 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,3S,4R,5R)-5-(4-amino-6-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]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-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-hydroxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-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;methane is sourced from PubChem (CID 164954013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).