About sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate
sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate (PubChem CID 159180775) has the molecular formula C84H95F3N36NaO31P3S3
and a molecular weight of 2374.01 g/mol. Its IUPAC name is sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate.
Frequently Asked Questions
What is the IUPAC name of sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate?
The IUPAC name of sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate (CID 159180775) is sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate.
What is the SMILES notation for sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate?
The canonical SMILES for sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate is CC(C)N(C(C)C)P(C)OCCC#N.N#CCCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2NS(=O)(=O)OC[C@H]2O[C@@H](n3nnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2O1.Nc1ncnc2c1ncn2[C@H]1C[C@@H]2NS(=O)(=O)OC[C@H]3O[C@@H](n4nnc5c(=O)[nH]cnc54)[C@H](F)[C@@H]3OP(=O)([O-])OC[C@H]2O1.O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](NS(=O)(=O)OC[C@H]2O[C@@H](n3nnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2O)[C@@H](CO)O1)c1ccccc1.[Na+].
What is the InChIKey of sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate?
The InChIKey is ZZXULNGPUMHDDW-ZRAPPZDZSA-M. The full InChI is InChI=1S/C29H28FN12O11PS.C26H26FN11O9S.C19H21FN11O10PS.C10H21N2OP.Na/c30-20-23-18(52-29(20)42-26-22(38-40-42)28(44)35-13-34-26)11-50-55(46,47)39-16-9-19(51-17(16)10-49-54(45,53-23)48-8-4-7-31)41-14-36-21-24(32-12-33-25(21)41)37-27(43)15-5-2-1-3-6-15;27-17-20(40)15(47-26(17)38-23-19(34-36-38)25(42)31-10-30-23)8-45-48(43,44)35-13-6-16(46-14(13)7-39)37-11-32-18-21(28-9-29-22(18)37)33-24(41)12-4-2-1-3-5-12;20-11-14-9(40-19(11)31-17-13(27-29-31)18(32)25-5-24-17)3-38-43(35,36)28-7-1-10(39-8(7)2-37-42(33,34)41-14)30-6-26-12-15(21)22-4-23-16(12)30;1-9(2)12(10(3)4)14(5)13-8-6-7-11;/h1-3,5-6,12-14,16-20,23,29,39H,4,8-11H2,(H,34,35,44)(H,32,33,37,43);1-5,9-11,13-17,20,26,35,39-40H,6-8H2,(H,30,31,42)(H,28,29,33,41);4-11,14,19,28H,1-3H2,(H,33,34)(H2,21,22,23)(H,24,25,32);9-10H,6,8H2,1-5H3;/q;;;;+1/p-1/t16-,17+,18+,19+,20+,23+,29+,54?;13-,14+,15+,16+,17+,20+,26+;7-,8+,9+,10+,11+,14+,19+;;/m000../s1.
What are the key properties of sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate?
sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate has a molecular weight of 2374.01 g/mol, XLogP of -2.95, 25 rotatable bonds, 11 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[(1R,6S,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;N-[9-[(1R,6S,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-18-fluoro-3,12,12-trioxo-17-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl N-[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]sulfamate is sourced from PubChem (CID 159180775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).