About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 159716174) has the molecular formula C76H83F6N29O30P6S6
and a molecular weight of 2374.91 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.
Frequently Asked Questions
What is the IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 159716174) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.
What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@H]3[C@H]2F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)c(=O)[nH]1.
What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The InChIKey is MZLORRUXSSNLIH-RTXJZSLESA-N. The full InChI is InChI=1S/C31H32F2N10O11P2S2.C24H28F2N10O10P2S2.C21H23F2N9O9P2S2/c1-13(2)26(44)40-31-39-25-20(28(46)41-31)37-12-43(25)30-18(33)22-16(52-30)9-50-55(47,57)53-21-15(8-49-56(48,58)54-22)51-29(17(21)32)42-11-36-19-23(34-10-35-24(19)42)38-27(45)14-6-4-3-5-7-14;1-8(2)20(37)33-24-32-19-14(21(38)34-24)31-7-36(19)23-12(26)16-10(44-23)4-42-47(39,49)45-15-9(3-41-48(40,50)46-16)43-22(11(15)25)35-6-30-13-17(27)28-5-29-18(13)35;1-7-29-18-13(19(33)30-7)28-6-32(18)21-11(23)15-9(39-21)3-37-42(34,44)40-14-8(2-36-43(35,45)41-15)38-20(10(14)22)31-5-27-12-16(24)25-4-26-17(12)31/h3-7,10-13,15-18,21-22,29-30H,8-9H2,1-2H3,(H,47,57)(H,48,58)(H,34,35,38,45)(H2,39,40,41,44,46);5-12,15-16,22-23H,3-4H2,1-2H3,(H,39,49)(H,40,50)(H2,27,28,29)(H2,32,33,34,37,38);4-6,8-11,14-15,20-21H,2-3H2,1H3,(H,34,44)(H,35,45)(H2,24,25,26)(H,29,30,33)/t15-,16-,17-,18-,21-,22-,29-,30-,55?,56?;9-,10-,11-,12-,15-,16-,22-,23-,47?,48?;8-,9-,10-,11-,14-,15-,20-,21-,42?,43?/m111/s1.
What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 2374.91 g/mol, XLogP of 4.78, 12 rotatable bonds, 14 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 159716174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).