About 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one
2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one (PubChem CID 157084658) has the molecular formula C87H93F9N36O38P8S8
and a molecular weight of 2926.22 g/mol. Its IUPAC name is 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one.
Frequently Asked Questions
What is the IUPAC name of 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one (CID 157084658) is 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one is NC1=NC(O)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@H]6OC[C@]5(COP(O)(=S)O[C@@H]3C4(F)F)O[C@H]6n3cnc4c(N)ccnc43)c2N1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4CP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one?
The InChIKey is ADYKRXQEHNVUIY-PNAALWKYSA-N. The full InChI is InChI=1S/C22H25F2N9O10P2S2.2C22H23F2N9O10P2S2.C21H22F3N9O8P2S2/c3*23-22(24)9-3-38-44(35,46)42-13-12-18(32-6-28-10-8(25)1-2-27-15(10)32)41-21(13,4-37-12)5-39-45(36,47)43-14(22)19(40-9)33-7-29-11-16(33)30-20(26)31-17(11)34;22-10-13-8(38-18(10)32-5-28-11-7(25)1-2-27-15(11)32)4-42(35,44)41-14-19(33-6-29-12-16(33)30-20(26)31-17(12)34)39-9(21(14,23)24)3-37-43(36,45)40-13/h1-2,6-7,9,12-14,17-19,34H,3-5H2,(H2,25,27)(H,35,46)(H,36,47)(H3,26,30,31);2*1-2,6-7,9,12-14,18-19H,3-5H2,(H2,25,27)(H,35,46)(H,36,47)(H3,26,30,31,34);1-2,5-6,8-10,13-14,18-19H,3-4H2,(H2,25,27)(H,35,44)(H,36,45)(H3,26,30,31,34)/t9-,12-,13+,14+,17?,18-,19-,21-,44?,45?;2*9-,12-,13+,14+,18-,19-,21-,44?,45?;8-,9-,10+,13-,14+,18-,19-,42?,43?/m1111/s1.
What are the key properties of 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one?
2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one has a molecular weight of 2926.22 g/mol, XLogP of 1.27, 8 rotatable bonds, 21 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-3,6-dihydropurin-6-ol;bis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1S,5S,7R,8S,9R,14R,16R)-7-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8,17,17-trifluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,6,10,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-16-yl]-1H-purin-6-one is sourced from PubChem (CID 157084658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).