About 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 158635487) has the molecular formula C62H68F7N29O25P6S9
and a molecular weight of 2226.84 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
Frequently Asked Questions
What is the IUPAC name of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 158635487) is 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is NC1=CC=NC2C1N=CN2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1S[C@@H](n2cnc4c(=O)[nH]c(N)nc42)[C@H](OP(O)(=S)OC3)[C@H]1F.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is HZSINESOSANELF-QXBZDABOSA-N. The full InChI is InChI=1S/C22H26FN9O9P2S3.2C20H21F3N10O8P2S3/c23-10-9-3-37-42(34,44)41-15-14-19(31-6-27-11-8(24)1-2-26-16(11)31)39-22(15,4-36-14)5-38-43(35,45)40-13(10)20(46-9)32-7-28-12-17(32)29-21(25)30-18(12)33;2*21-9-8-4-38-43(36,45)41-13-7(39-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)3-37-42(35,44)40-12(9)17(46-8)32-5-27-11-15(32)28-19(25)29-16(11)34/h1-2,6-7,9-11,13-16,19-20H,3-5,24H2,(H,34,44)(H,35,45)(H3,25,29,30,33);2*1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,44)(H,36,45)(H3,25,28,29,34)/t9-,10+,11?,13-,14-,15+,16?,19-,20-,22-,42?,43?;2*7-,8-,9+,12-,13-,17-,18-,42?,43?/m111/s1.
What are the key properties of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 2226.84 g/mol, XLogP of 1.90, 6 rotatable bonds, 15 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(7-amino-3a,7a-dihydroimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-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-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 158635487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).