About 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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 165007522) has the molecular formula C82H94F4N38O40P8S6
and a molecular weight of 2768.07 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) (CID 165007522) is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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)(O)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]2O[C@@H]3COP(=O)(O)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]2S[C@@H]3COP(=O)(O)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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 JEQBLMXRNFSVCG-YHQWREQNSA-N. The full InChI is InChI=1S/2C21H23F2N9O10P2S.2C20H24N10O10P2S2/c2*22-10-8-3-37-43(34,35)41-14-9(40-19(11(14)23)31-5-27-12-7(24)1-2-26-16(12)31)4-38-44(36,45)42-15(10)20(39-8)32-6-28-13-17(32)29-21(25)30-18(13)33;2*21-7-1-2-24-29-8(4-23-16(7)29)9-3-10-11(38-9)5-37-42(35,43)40-15-14(31)12(6-36-41(33,34)39-10)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h2*1-2,5-6,8-11,14-15,19-20H,3-4H2,(H2,24,26)(H,34,35)(H,36,45)(H3,25,29,30,33);2*1-2,4,9-12,14-15,19,31H,3,5-6,21H2,(H,33,34)(H,35,43)(H3,22,25,26,32)/t2*8-,9-,10-,11+,14-,15-,19-,20-,44?;2*9-,10+,11-,12-,14-,15-,19-,42?/m1111/s1.
What are the key properties of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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 2768.07 g/mol, XLogP of 0.21, 8 rotatable bonds, 22 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-12,18-dihydroxy-3,12-dioxo-3-sulfanyl-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-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 165007522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).