About bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 158095142) has the molecular formula C82H97F2N38O36P8S8+
and a molecular weight of 2733.23 g/mol. Its IUPAC name is bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 158095142) is bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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)(S)O[C@H]4[C@H](F)[C@H](n5nnc6c(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)(=S)O[C@H]4C[C@H]([n+]5cnc6c(N)ccnn65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5cnc6c(N)ccnn56)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.
What is the InChIKey of bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 JCPYFTKFLRJQJZ-ZTEWCTBJSA-O. The full InChI is InChI=1S/2C21H25N9O9P2S2.C20H22F2N10O9P2S2.C20H24N10O9P2S2/c2*22-10-1-2-26-30-11(5-24-17(10)30)12-4-13-15(37-12)7-35-41(33,43)39-14-3-9(6-34-40(32,42)38-13)36-20(14)29-8-25-16-18(29)27-21(23)28-19(16)31;21-9-7-3-36-42(34,44)40-13-8(39-18(10(13)22)32-15-11(29-30-32)6(23)1-2-25-15)4-37-43(35,45)41-14(9)19(38-7)31-5-26-12-16(31)27-20(24)28-17(12)33;21-10-1-2-25-30-16(10)24-8-29(30)14-4-11-13(37-14)6-35-41(33,43)39-12-3-9(5-34-40(32,42)38-11)36-19(12)28-7-23-15-17(28)26-20(22)27-18(15)31/h2*1-2,5,8-9,12-15,20H,3-4,6-7,22H2,(H,32,42)(H,33,43)(H3,23,27,28,31);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);1-2,7-9,11-14,19H,3-6H2,(H6-,21,22,25,26,27,31,32,33,42,43)/p+1/t2*9-,12+,13-,14+,15+,20+,40?,41?;7-,8-,9+,10+,13-,14-,18-,19-,42?,43?;9-,11-,12+,13+,14+,19+,40?,41?/m0010/s1.
What are the key properties of bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 2733.23 g/mol, XLogP of 0.60, 8 rotatable bonds, 20 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-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]-1H-purin-6-one);2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(8-amino-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-3-yl)-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]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-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 158095142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).