2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine

C210H262ClN70O64P6S4- — CID 161475150

About 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine

2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine (PubChem CID 161475150) has the molecular formula C210H262ClN70O64P6S4- and a molecular weight of 5140.40 g/mol. Its IUPAC name is 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine
• PubChem CID: 161475150
• Molecular Formula: C210H262ClN70O64P6S4-
• Molecular Weight: 5140.40 g/mol
• Exact Mass: 5136.64
• IUPAC Name: 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COS(=O)(=O)N[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COS(=O)(=O)N[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(OCCC#N)O[C@@H]2[C@@H]3C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2N)c(=O)[nH]1.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2C)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(C)N(C(C)C)C(C)C)[C@@H]1C.CN.C[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.C[C@H]1[C@H]2OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3NS(=O)(=O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.O=[N+]([O-])c1ccc(OS(=O)(=O)Cl)cc1
• InChI: InChI=1S/C35H39N12O12PS.C35H41N12O10P.C35H43N10O8P.C32H36N11O12PS.C23H39N6O4P.C21H26N11O10PS.C18H19N5O3.C6H4ClNO5S.C4H11N.CH5N/c1-18(2)31(48)43-35-42-30-26(33(50)44-35)40-17-47(30)34-27-19(3)22(58-34)14-56-61(52,53)45-21-12-24(57-23(21)13-55-60(51,59-27)54-11-7-10-36)46-16-39-25-28(37-15-38-29(25)46)41-32(49)20-8-5-4-6-9-20;1-18(2)31(49)44-35-43-30-26(33(51)45-35)41-17-47(30)34-27(19(3)22(13-48)56-34)57-58(52,53-11-7-10-36)54-14-23-21(37)12-24(55-23)46-16-40-25-28(38-15-39-29(25)46)42-32(50)20-8-5-4-6-9-20;1-7-22-20(5)27(34(52-22)45-17-39-26-30(45)41-35(43-33(26)48)42-31(46)18(2)3)53-54(6,49)50-14-23-19(4)13-24(51-23)44-16-38-25-28(36-15-37-29(25)44)40-32(47)21-11-9-8-10-12-21;1-15(2)28(44)39-32-38-27-23(30(46)40-32)36-14-43(27)31-24-16(3)19(54-31)11-52-57(49,50)41-18-9-21(53-20(18)10-51-56(47,48)55-24)42-13-35-22-25(33-12-34-26(22)42)37-29(45)17-7-5-4-6-8-17;1-10-16-15(8)18(33-34(9)29(13(4)5)14(6)7)22(32-16)28-11-24-17-19(28)25-23(27-21(17)31)26-20(30)12(2)3;1-8-10-4-39-44(36,37)30-9-2-12(31-6-26-13-16(22)24-5-25-17(13)31)40-11(9)3-38-43(34,35)42-15(8)20(41-10)32-7-27-14-18(32)28-21(23)29-19(14)33;1-11-7-14(26-13(11)8-24)23-10-21-15-16(19-9-20-17(15)23)22-18(25)12-5-3-2-4-6-12;7-14(11,12)13-6-3-1-5(2-4-6)8(9)10;1-4(2,3)5;1-2/h4-6,8-9,15-19,21-24,27,34,45H,7,11-14H2,1-3H3,(H,37,38,41,49)(H2,42,43,44,48,50);4-6,8-9,15-19,21-24,27,34,48H,7,11-14,37H2,1-3H3,(H,38,39,42,50)(H2,43,44,45,49,51);8-12,15-20,22-24,27,34H,7,13-14H2,1-6H3,(H,36,37,40,47)(H2,41,42,43,46,48);4-8,12-16,18-21,24,31,41H,9-11H2,1-3H3,(H,47,48)(H,33,34,37,45)(H2,38,39,40,44,46);11-16,18,22H,10H2,1-9H3,(H2,25,26,27,30,31);5-12,15,20,30H,2-4H2,1H3,(H,34,35)(H2,22,24,25)(H3,23,28,29,33);2-6,9-11,13-14,24H,7-8H2,1H3,(H,19,20,22,25);1-4H;5H2,1-3H3;2H2,1H3/p-1/t19-,21+,22-,23-,24-,27-,34-,60?;19-,21+,22-,23-,24-,27-,34-,58?;19-,20+,22+,23+,24+,27+,34+,54?;16-,18+,19-,20-,21-,24-,31-;15-,16-,18-,22-,34?;8-,9+,10-,11-,12-,15-,20-;11-,13+,14+;;;/m1101110.../s1
• InChIKey: WDPQAQPSUSOFTP-WXOHUKGYSA-M
• XLogP: 16.87
• TPSA: 1767.50 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 113
• Rotatable Bonds: 60
• Heavy Atoms: 355
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5140.40
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	113

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine?

The IUPAC name of 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine (CID 161475150) is 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine.

What is the SMILES notation for 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine?

The canonical SMILES for 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine is CC(C)(C)N.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COS(=O)(=O)N[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COS(=O)(=O)N[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(OCCC#N)O[C@@H]2[C@@H]3C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2N)c(=O)[nH]1.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2C)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(C)N(C(C)C)C(C)C)[C@@H]1C.CN.C[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.C[C@H]1[C@H]2OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3NS(=O)(=O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.O=[N+]([O-])c1ccc(OS(=O)(=O)Cl)cc1.

What is the InChIKey of 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine?

The InChIKey is WDPQAQPSUSOFTP-WXOHUKGYSA-M. The full InChI is InChI=1S/C35H39N12O12PS.C35H41N12O10P.C35H43N10O8P.C32H36N11O12PS.C23H39N6O4P.C21H26N11O10PS.C18H19N5O3.C6H4ClNO5S.C4H11N.CH5N/c1-18(2)31(48)43-35-42-30-26(33(50)44-35)40-17-47(30)34-27-19(3)22(58-34)14-56-61(52,53)45-21-12-24(57-23(21)13-55-60(51,59-27)54-11-7-10-36)46-16-39-25-28(37-15-38-29(25)46)41-32(49)20-8-5-4-6-9-20;1-18(2)31(49)44-35-43-30-26(33(51)45-35)41-17-47(30)34-27(19(3)22(13-48)56-34)57-58(52,53-11-7-10-36)54-14-23-21(37)12-24(55-23)46-16-40-25-28(38-15-39-29(25)46)42-32(50)20-8-5-4-6-9-20;1-7-22-20(5)27(34(52-22)45-17-39-26-30(45)41-35(43-33(26)48)42-31(46)18(2)3)53-54(6,49)50-14-23-19(4)13-24(51-23)44-16-38-25-28(36-15-37-29(25)44)40-32(47)21-11-9-8-10-12-21;1-15(2)28(44)39-32-38-27-23(30(46)40-32)36-14-43(27)31-24-16(3)19(54-31)11-52-57(49,50)41-18-9-21(53-20(18)10-51-56(47,48)55-24)42-13-35-22-25(33-12-34-26(22)42)37-29(45)17-7-5-4-6-8-17;1-10-16-15(8)18(33-34(9)29(13(4)5)14(6)7)22(32-16)28-11-24-17-19(28)25-23(27-21(17)31)26-20(30)12(2)3;1-8-10-4-39-44(36,37)30-9-2-12(31-6-26-13-16(22)24-5-25-17(13)31)40-11(9)3-38-43(34,35)42-15(8)20(41-10)32-7-27-14-18(32)28-21(23)29-19(14)33;1-11-7-14(26-13(11)8-24)23-10-21-15-16(19-9-20-17(15)23)22-18(25)12-5-3-2-4-6-12;7-14(11,12)13-6-3-1-5(2-4-6)8(9)10;1-4(2,3)5;1-2/h4-6,8-9,15-19,21-24,27,34,45H,7,11-14H2,1-3H3,(H,37,38,41,49)(H2,42,43,44,48,50);4-6,8-9,15-19,21-24,27,34,48H,7,11-14,37H2,1-3H3,(H,38,39,42,50)(H2,43,44,45,49,51);8-12,15-20,22-24,27,34H,7,13-14H2,1-6H3,(H,36,37,40,47)(H2,41,42,43,46,48);4-8,12-16,18-21,24,31,41H,9-11H2,1-3H3,(H,47,48)(H,33,34,37,45)(H2,38,39,40,44,46);11-16,18,22H,10H2,1-9H3,(H2,25,26,27,30,31);5-12,15,20,30H,2-4H2,1H3,(H,34,35)(H2,22,24,25)(H3,23,28,29,33);2-6,9-11,13-14,24H,7-8H2,1H3,(H,19,20,22,25);1-4H;5H2,1-3H3;2H2,1H3/p-1/t19-,21+,22-,23-,24-,27-,34-,60?;19-,21+,22-,23-,24-,27-,34-,58?;19-,20+,22+,23+,24+,27+,34+,54?;16-,18+,19-,20-,21-,24-,31-;15-,16-,18-,22-,34?;8-,9+,10-,11-,12-,15-,20-;11-,13+,14+;;;/m1101110.../s1.

What are the key properties of 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine?

2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine has a molecular weight of 5140.40 g/mol, XLogP of 16.87, 60 rotatable bonds, 27 hydrogen bond donors, and 113 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine is sourced from PubChem (CID 161475150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).