About [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid (PubChem CID 159180995) has the molecular formula C88H127Cl5F2N25O35P5
and a molecular weight of 2465.26 g/mol. Its IUPAC name is [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid.
Frequently Asked Questions
What is the IUPAC name of [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?
The IUPAC name of [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid (CID 159180995) is [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?
The canonical SMILES for [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid is CC(CO)(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.CC(F)(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(CO)(CO)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(F)(CO)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C1(OC[C@@H]2C[C@@H](O)[C@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)O2)COC1.
What is the InChIKey of [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?
The InChIKey is KMWSCEWRXGEOHS-YROWJSOQSA-N. The full InChI is InChI=1S/C18H27ClN5O8P.C18H25ClN5O7P.C18H27ClN5O7P.C17H24ClFN5O7P.C17H24ClFN5O6P/c19-17-22-14(21-10-3-1-2-4-10)12-6-20-24(15(12)23-17)16-13(27)5-11(32-16)7-31-18(8-25,9-26)33(28,29)30;19-17-22-14(21-10-3-1-2-4-10)12-6-20-24(15(12)23-17)16-13(25)5-11(31-16)7-30-18(8-29-9-18)32(26,27)28;1-18(9-25,32(27,28)29)30-8-11-6-13(26)16(31-11)24-15-12(7-20-24)14(22-17(19)23-15)21-10-4-2-3-5-10;18-16-22-13(21-9-3-1-2-4-9)11-6-20-24(14(11)23-16)15-12(26)5-10(31-15)7-30-17(19,8-25)32(27,28)29;1-17(19,31(26,27)28)29-8-10-6-12(25)15(30-10)24-14-11(7-20-24)13(22-16(18)23-14)21-9-4-2-3-5-9/h6,10-11,13,16,25-27H,1-5,7-9H2,(H,21,22,23)(H2,28,29,30);6,10-11,13,16,25H,1-5,7-9H2,(H,21,22,23)(H2,26,27,28);7,10-11,13,16,25-26H,2-6,8-9H2,1H3,(H,21,22,23)(H2,27,28,29);6,9-10,12,15,25-26H,1-5,7-8H2,(H,21,22,23)(H2,27,28,29);7,9-10,12,15,25H,2-6,8H2,1H3,(H,21,22,23)(H2,26,27,28)/t2*11-,13+,16+;11-,13+,16+,18?;2*10-,12+,15+,17?/m00000/s1.
What are the key properties of [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?
[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid has a molecular weight of 2465.26 g/mol, XLogP of 6.76, 39 rotatable bonds, 24 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid is sourced from PubChem (CID 159180995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).