22833512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 13 14 16 17 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 36 36 37 37 38 39 40 40 41 42 42 43 43 44 44 44 45 47 6 13 14 15 10 12 16 18 11 12 17 19 30 31 34 35 28 29 61 32 63 33 64 36 37 70 71 73 74 48 30 38 39 35 40 42 39 41 38 47 46 47 46 75 76 48 77 78 29 30 49 31 50 51 36 52 33 34 53 35 54 37 55 56 57 58 59 60 41 62 43 65 46 45 66 44 48 45 67 68 69 72 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 28 6 29 30 49 1 1 29 7 31 28 50 2 1 30 4 28 21 51 2 1 31 4 36 29 52 2 1 32 8 34 33 53 2 1 33 9 32 35 54 1 1 34 5 37 32 55 2 1 35 5 33 22 56 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 3.4033 8.9744 10.6973 6.4398 13.5392 3.9018 5.1836 14.3061 15.9204 8.1644 11.6101 9.7844 2.9048 2.5364 4.2702 9.5608 11.1056 8.388 10.289 13.5275 5.1775 15.032 5.1775 3.3653 2.4992 3.3653 15.026 4.9018 5.491 5.4882 6.4415 14.1999 14.9419 13.333 14.5335 7.2515 12.4201 4.2313 5.7611 14.5305 4.2313 16.032 15.029 16.029 16.5305 3.3653 2.4992 14.5275 4.6194 4.8788 5.9258 6.9934 14.7791 15.3312 12.8505 14.195 7.5991 6.8063 12.7677 11.9749 5.5993 6.3811 14.873 16.113 13.9105 16.343 15.9203 16.6113 17.1505 2.2848 2 1.9623 9.3076 10.742 2.8283 3.9022 14.7151 15.646 1.8294 2.2226 2.4007 0.4582 1.1919 0.9626 2.7204 3.6633 2.2047 1.6362 1.9924 2.809 2.6963 1.3309 2.3279 1.4126 3.3135 3.0326 1.4878 -2.3767 -0.7997 0.2188 -2.4092 -0.6045 -2.1045 -3.6045 -3.2453 0.9608 1.7688 0.1508 1.4582 2.6689 1.9985 2.1704 1.0857 2.0445 2.5787 -1.1045 -1.6045 -0.6464 -2.1045 0.2171 -1.5133 -1.515 -0.6498 -2.6045 -1.1045 -2.3784 0.4089 1.8669 -0.2884 1.1757 2.8901 1.516 1.7811 0.5663 2.558 2.476 3.0922 3.0102 3.1804 -1.6045 3.9145 2.794 -0.6453 0.7535 -2.1254 -1.7281 -0.6509 2.6974 1.6419 -0.7945 0.8466 3.8157 -3.9145 -3.9145 -3.7817 -3.2464 8 8 8 8 8 8 8 8 5 5 6 6 6 6 5 5 8 8 21 21 23 23 24 24 25 25 28 29 30 31 32 33 34 35 38 41 38 39 39 41 38 47 46 47 6 7 21 36 8 9 37 22 41 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE030000000000000000000000000001624480002C400000000000005801F800001E00100820000C1CE1970605F0BF4C1710A8432777748080802D3112A009502128545883581240C9401E44080F8002D300E0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5S)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-(3-carbamoyl-4<I>H</I>-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5S)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3S,4S,5S)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACFIXJIJDZMPPO-NCHANQSKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 745.09110351 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H30N7O17P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 745.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CN(C=C1C(=O)N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@@H]([C@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 364 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 745.09110351 48 8 8 0 0 0 0 0 1 -1