About 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one
2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one (PubChem CID 158279646) has the molecular formula C91H98F3N31O42P8S8
and a molecular weight of 2859.28 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one.
Frequently Asked Questions
What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one (CID 158279646) is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one is Nc1ccnc2c1ccn2[C@H]1C[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(=O)n5ccnc45)[C@H](OP(=O)(S)OC[C@H]2O1)[C@@H]3O.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c5N=CCC6=O)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]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c7cccn7c65)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]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c7cccn7c65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is GKBCOPYXMSHDMM-RKSSJIAWSA-N. The full InChI is InChI=1S/2C23H24FN9O11P2S2.C23H26N6O10P2S2.C22H24FN7O10P2S2/c2*24-11-8-4-39-45(37,47)43-15-9(42-21(14(15)34)33-7-27-13-19(36)28-10-2-1-3-31(10)20(13)33)5-40-46(38,48)44-16(11)22(41-8)32-6-26-12-17(32)29-23(25)30-18(12)35;24-13-1-4-25-21-12(13)2-6-28(21)18-9-14-15(36-18)10-34-41(33,43)39-20-19(31)16(11-35-40(32,42)38-14)37-22(20)29-7-3-17(30)27-8-5-26-23(27)29;23-15-13-7-36-41(33,43)39-11-5-14(29-4-2-9-10(31)1-3-25-18(9)29)37-12(11)6-35-42(34,44)40-17(15)21(38-13)30-8-26-16-19(30)27-22(24)28-20(16)32/h2*1-3,6-9,11,14-16,21-22,34H,4-5H2,(H,28,36)(H,37,47)(H,38,48)(H3,25,29,30,35);1-8,14-16,18-20,22,31H,9-11H2,(H2,24,25)(H,32,42)(H,33,43);2-4,8,11-15,17,21H,1,5-7H2,(H,33,43)(H,34,44)(H3,24,27,28,32)/t2*8-,9-,11-,14-,15-,16-,21-,22-,45?,46?;14-,15+,16+,18+,19+,20+,22+,40?,41?;11-,12+,13+,14+,15+,17+,21+,41?,42?/m1100/s1.
What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one?
2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 2859.28 g/mol, XLogP of 1.89, 8 rotatable bonds, 20 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(4-oxo-5H-pyrrolo[2,3-b]pyridin-1-yl)-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;bis(1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-5H-pyrrolo[2,1-b]purin-4-one);8-[(1R,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 158279646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).