About 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 165061123) has the molecular formula C62H68F6N28O26P6S7
and a molecular weight of 2145.70 g/mol. Its IUPAC name is 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
Frequently Asked Questions
What is the IUPAC name of 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 165061123) is 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is 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]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is RFHXEAFBSKHXFP-RGLPYJAQSA-N. The full InChI is InChI=1S/C21H23F2N9O9P2S2.C21H23F2N9O8P2S3.C20H22F2N10O9P2S2/c22-10-8-3-36-42(34,44)40-14-9(39-19(11(14)23)31-5-27-12-7(24)1-2-26-16(12)31)4-37-43(35,45)41-15(10)20(38-8)32-6-28-13-17(32)29-21(25)30-18(13)33;22-10-9-4-37-42(35,44)39-14-8(38-19(11(14)23)31-5-27-12-7(24)1-2-26-16(12)31)3-36-41(34,43)40-15(10)20(45-9)32-6-28-13-17(32)29-21(25)30-18(13)33;21-9-7-3-36-42(34,44)40-13-8(39-18(10(13)22)31-5-26-11-6(23)1-2-25-15(11)31)4-37-43(35,45)41-14(9)19(38-7)32-16-12(29-30-32)17(33)28-20(24)27-16/h1-2,5-6,8-11,14-15,19-20H,3-4H2,(H2,24,26)(H,34,44)(H,35,45)(H3,25,29,30,33);1-2,5-6,8-11,14-15,19-20H,3-4H2,(H2,24,26)(H,34,43)(H,35,44)(H3,25,29,30,33);1-2,5,7-10,13-14,18-19H,3-4H2,(H2,23,25)(H,34,44)(H,35,45)(H3,24,27,28,33)/t8-,9-,10-,11+,14-,15-,19-,20-,42?,43?;8-,9-,10-,11+,14-,15-,19-,20-,41?,42?;7-,8-,9-,10+,13-,14-,18-,19-,42?,43?/m111/s1.
What are the key properties of 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 2145.70 g/mol, XLogP of 2.28, 6 rotatable bonds, 15 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 165061123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).