71317649 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 79 80 16 16 15 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 7 7 7 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 22 -1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 17 18 21 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 39 40 40 41 41 42 42 43 43 44 45 46 47 48 49 52 53 3 4 13 15 17 14 16 18 15 16 19 20 19 21 22 23 38 40 39 41 34 66 35 67 36 68 37 69 42 43 74 75 80 38 44 46 39 45 47 46 48 47 49 44 52 45 53 50 52 51 53 50 76 77 51 78 79 36 38 54 37 39 55 40 56 41 57 58 59 42 60 43 61 62 63 64 65 48 49 70 71 50 51 72 73 2 2 1 1 1 1 1 1 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 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 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 1 1 2 2 1 1 34 9 36 38 54 3 1 35 10 37 39 55 3 1 36 11 34 40 56 3 1 37 12 35 41 57 3 1 38 7 24 34 58 3 1 39 8 25 35 59 3 1 40 7 36 42 60 3 1 41 8 37 43 61 3 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 79 80 11.4394 8.8691 10.4878 7.9175 9.2027 10.3639 11.4912 5.3745 13.8371 6.6384 13.8409 7.9142 10.7952 7.6101 10.1805 8.2249 9.5362 6.9659 9.4123 8.9931 11.3155 10.0565 10.6712 11.7669 4.5682 11.7669 3.0375 9.9547 5.3139 9.0886 4.155 9.9547 2.4608 13.0291 6.3278 13.0309 6.9142 12.0776 5.3762 12.0804 6.325 11.773 6.6324 10.8207 4.5708 12.3505 3.6225 10.8207 3.6197 9.9547 3.4118 9.0886 5.106 12.9311 6.9403 13.5828 7.1966 12.5152 4.8233 11.4682 5.8858 12.3871 11.7957 6.0182 6.6096 14.404 7.2451 13.7772 8.2251 12.9705 3.4309 8.5517 5.5668 9.4063 6.836 9.4177 10.4916 2.3318 2 11.4454 -0.5605 1.7619 -0.8678 1.4546 0.2934 1.5785 -3.7886 3.878 -4.8805 6.1359 -2.7049 4.3736 -1.8194 2.4061 0.0838 0.503 -1.1752 1.1472 1.2712 -0.6844 1.8859 2.5301 0.6269 -5.5492 5.4672 -7.1586 5.9645 -5.3539 7.1304 -6.8539 8.4176 -8.3539 8.0574 -4.2913 5.1854 -3.2913 4.3753 -4.5986 4.878 -2.9806 3.5673 -2.029 2.6157 -5.8539 6.4613 -6.3539 5.1608 -6.8539 6.7703 -7.3539 7.7484 -5.8539 8.1085 -4.9035 5.2813 -3.5737 4.9273 -5.0378 4.5975 -2.8826 3.1297 -1.9438 -1.4094 2.5305 1.9962 -4.6293 6.2638 -2.0882 4.91 -6.3539 4.5712 -5.5439 8.5234 -1.7814 0.541 -8.6639 -8.6639 8.6639 7.6426 2.4921 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 8 8 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 34 35 36 37 38 39 40 41 44 45 48 49 44 46 45 47 46 48 47 49 44 52 45 53 50 52 51 53 9 10 11 12 24 25 42 43 48 49 50 51 -1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFE03E00000000000000000000000000162C489002C580000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy]phosphoryl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxy]phosphoryl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy]phosphoryl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy]phosphoryl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy]phosphoryl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-thiophosphoryl]oxy]phosphoryl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28N10O17P4S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-50(39,52)46-49(38,45-48(35,36)37)47-51(40,53)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,39,52)(H,40,53)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNRLXTLDRSLFLD-UHFFFAOYSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 866.99475477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N10O17P4S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 867.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=S)(O)OP(=O)(OP(=O)(O)[O-])OP(=S)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=S)(O)OP(=O)(OP(=O)(O)[O-])OP(=S)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 467 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 866.99475477 53 8 0 8 0 0 0 0 1 -1