N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane

C224H290F10N68O37P8S5 — CID 160536784

About N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane

N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane (PubChem CID 160536784) has the molecular formula C224H290F10N68O37P8S5 and a molecular weight of 5125.33 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane
• PubChem CID: 160536784
• Molecular Formula: C224H290F10N68O37P8S5
• Molecular Weight: 5125.33 g/mol
• Exact Mass: 5121.92
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane
• SMILES: C.C.C.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=S)(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O)OCCC#N.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=S)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OCCC#N.N.N.NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CCP(=O)(S)O[C@H]2[C@H]1F.[C-]#[N+]CCOC(=S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC.[C-]#[N+]CCOP(O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC)N(C(C)C)C(C)C
• InChI: InChI=1S/C47H54F2N14O8P2S.C39H38F2N11O7PS.C27H35FN7O4P.C22H21FN6O4S.C21H25F2N11O6P2S2.C18H18FN5O3.C17H17FN6O3.2C15H32N3OP.3CH4.2H3N/c1-6-32-39(35(49)47(68-32)62-27-57-37-41(53-25-55-43(37)62)60-45(65)31-17-11-8-12-18-31)71-73(74,67-22-14-20-51)58-23-33-38(70-72(66-21-13-19-50)63(28(2)3)29(4)5)34(48)46(69-33)61-26-56-36-40(52-24-54-42(36)61)59-44(64)30-15-9-7-10-16-30;1-2-24-31(27(41)39(57-24)52-21-48-29-33(44-19-46-35(29)52)50-37(55)23-12-7-4-8-13-23)59-60(61,56-16-9-15-42)17-14-25-30(53)26(40)38(58-25)51-20-47-28-32(43-18-45-34(28)51)49-36(54)22-10-5-3-6-11-22;1-7-20-23(39-40(37-14-13-29-6)35(17(2)3)18(4)5)21(28)27(38-20)34-16-32-22-24(30-15-31-25(22)34)33-26(36)19-11-9-8-10-12-19;1-3-14-17(33-22(34)31-10-9-24-2)15(23)21(32-14)29-12-27-16-18(25-11-26-19(16)29)28-20(30)13-7-5-4-6-8-13;22-10-14-8(37-20(10)33-6-30-12-16(24)26-4-28-18(12)33)1-2-41(35,43)39-15-9(3-32-42(36,44)40-14)38-21(11(15)23)34-7-31-13-17(25)27-5-29-19(13)34;1-2-11-14(25)12(19)18(27-11)24-9-22-13-15(20-8-21-16(13)24)23-17(26)10-6-4-3-5-7-10;18-11-13(25)10(6-19)27-17(11)24-8-22-12-14(20-7-21-15(12)24)23-16(26)9-4-2-1-3-5-9;2*1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;;;;;/h7-12,15-18,24-29,32-35,38-39,46-47H,6,13-14,21-23H2,1-5H3,(H,58,74)(H,52,54,59,64)(H,53,55,60,65);3-8,10-13,18-21,24-27,30-31,38-39,53H,2,9,14,16-17H2,1H3,(H,43,45,49,54)(H,44,46,50,55);8-12,15-18,20-21,23,27H,7,13-14H2,1-5H3,(H,30,31,33,36);4-8,11-12,14-15,17,21H,3,9-10H2,1H3,(H,25,26,28,30);4-11,14-15,20-21H,1-3H2,(H,35,43)(H2,24,26,28)(H2,25,27,29)(H2,32,36,44);3-9,11-12,14,18,25H,2H2,1H3,(H,20,21,23,26);1-5,7-8,10-11,13,17,25H,6,19H2,(H,20,21,23,26);2*12-15H,9,11H2,1-8H3;3*1H4;2*1H3/t32-,33-,34-,35-,38-,39-,46-,47-,72?,73?;24-,25-,26-,27-,30-,31-,38-,39-,60?;20-,21-,23-,27-,40?;14-,15-,17-,21-;8-,9-,10-,11-,14-,15-,20-,21-,41?,42?;11-,12-,14-,18-;10-,11-,13-,17-;;;;;;;/m1111111......./s1
• InChIKey: JMVNUDHNFFMWEZ-APRSBSSRSA-N
• XLogP: 37.11
• TPSA: 1307.54 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 96
• Rotatable Bonds: 85
• Heavy Atoms: 352
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5125.33
LogP ≤ 5	37.11
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	96

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane (CID 160536784) is N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane is C.C.C.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=S)(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O)OCCC#N.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=S)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OCCC#N.N.N.NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CCP(=O)(S)O[C@H]2[C@H]1F.[C-]#[N+]CCOC(=S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC.[C-]#[N+]CCOP(O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane?

The InChIKey is JMVNUDHNFFMWEZ-APRSBSSRSA-N. The full InChI is InChI=1S/C47H54F2N14O8P2S.C39H38F2N11O7PS.C27H35FN7O4P.C22H21FN6O4S.C21H25F2N11O6P2S2.C18H18FN5O3.C17H17FN6O3.2C15H32N3OP.3CH4.2H3N/c1-6-32-39(35(49)47(68-32)62-27-57-37-41(53-25-55-43(37)62)60-45(65)31-17-11-8-12-18-31)71-73(74,67-22-14-20-51)58-23-33-38(70-72(66-21-13-19-50)63(28(2)3)29(4)5)34(48)46(69-33)61-26-56-36-40(52-24-54-42(36)61)59-44(64)30-15-9-7-10-16-30;1-2-24-31(27(41)39(57-24)52-21-48-29-33(44-19-46-35(29)52)50-37(55)23-12-7-4-8-13-23)59-60(61,56-16-9-15-42)17-14-25-30(53)26(40)38(58-25)51-20-47-28-32(43-18-45-34(28)51)49-36(54)22-10-5-3-6-11-22;1-7-20-23(39-40(37-14-13-29-6)35(17(2)3)18(4)5)21(28)27(38-20)34-16-32-22-24(30-15-31-25(22)34)33-26(36)19-11-9-8-10-12-19;1-3-14-17(33-22(34)31-10-9-24-2)15(23)21(32-14)29-12-27-16-18(25-11-26-19(16)29)28-20(30)13-7-5-4-6-8-13;22-10-14-8(37-20(10)33-6-30-12-16(24)26-4-28-18(12)33)1-2-41(35,43)39-15-9(3-32-42(36,44)40-14)38-21(11(15)23)34-7-31-13-17(25)27-5-29-19(13)34;1-2-11-14(25)12(19)18(27-11)24-9-22-13-15(20-8-21-16(13)24)23-17(26)10-6-4-3-5-7-10;18-11-13(25)10(6-19)27-17(11)24-8-22-12-14(20-7-21-15(12)24)23-16(26)9-4-2-1-3-5-9;2*1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;;;;;/h7-12,15-18,24-29,32-35,38-39,46-47H,6,13-14,21-23H2,1-5H3,(H,58,74)(H,52,54,59,64)(H,53,55,60,65);3-8,10-13,18-21,24-27,30-31,38-39,53H,2,9,14,16-17H2,1H3,(H,43,45,49,54)(H,44,46,50,55);8-12,15-18,20-21,23,27H,7,13-14H2,1-5H3,(H,30,31,33,36);4-8,11-12,14-15,17,21H,3,9-10H2,1H3,(H,25,26,28,30);4-11,14-15,20-21H,1-3H2,(H,35,43)(H2,24,26,28)(H2,25,27,29)(H2,32,36,44);3-9,11-12,14,18,25H,2H2,1H3,(H,20,21,23,26);1-5,7-8,10-11,13,17,25H,6,19H2,(H,20,21,23,26);2*12-15H,9,11H2,1-8H3;3*1H4;2*1H3/t32-,33-,34-,35-,38-,39-,46-,47-,72?,73?;24-,25-,26-,27-,30-,31-,38-,39-,60?;20-,21-,23-,27-,40?;14-,15-,17-,21-;8-,9-,10-,11-,14-,15-,20-,21-,41?,42?;11-,12-,14-,18-;10-,11-,13-,17-;;;;;;;/m1111111......./s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane?

N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane has a molecular weight of 5125.33 g/mol, XLogP of 37.11, 85 rotatable bonds, 20 hydrogen bond donors, and 96 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(2R,3R,4R,5R)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[2-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;bis(3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile);N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-(2-isocyanoethoxycarbothioyloxy)oxolan-2-yl]purin-6-yl]benzamide;methane is sourced from PubChem (CID 160536784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).