44357146 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 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 11 -1 13 -1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 35 35 35 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 7 10 11 12 9 10 13 14 23 24 21 56 22 57 26 59 29 27 60 30 23 31 32 25 28 53 32 33 31 36 34 35 61 34 36 22 23 42 24 43 44 29 45 26 30 46 27 47 28 48 49 50 51 52 54 55 33 58 34 37 62 63 64 38 65 66 39 67 68 40 69 70 41 71 72 73 74 75 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 2 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 4 22 23 42 3 1 22 5 24 21 43 2 1 23 3 15 21 44 1 1 24 3 22 29 45 1 1 25 16 26 30 46 1 1 26 6 25 27 47 1 1 27 8 26 28 48 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 10.2072 11.9301 7.6726 5.1346 6.4164 14.1016 9.3972 16.2649 12.8429 11.0172 10.7936 9.6208 12.3384 11.5218 6.4103 15.4327 6.4103 4.5981 4.5981 3.732 6.1346 6.7238 6.721 7.6743 14.5658 14.772 15.7664 16.1747 8.4843 13.653 5.4641 6.9939 5.4641 4.5981 3.732 3.732 3.732 2.866 2.866 2 2 5.8541 6.1116 6.1085 8.2262 14.5344 14.9932 15.4278 16.7111 16.54 8.8319 8.0391 15.4986 14.0005 13.2077 4.8255 6.8321 7.6139 14.2922 16.8849 5.135 3.52 3.1215 3.1951 3.9441 4.3426 2.654 2.2554 3.0781 3.4766 1.788 1.3894 1.38 2 2.62 4.6181 4.7962 2.8536 3.358 5.1159 2.8454 4.0317 2.6143 4.3878 5.2045 3.808 5.4281 5.709 3.8833 1.5957 5.0644 -0.0137 1.791 -1.209 0.291 3.3563 4.1643 2.5463 3.8536 4.5659 3.5874 3.4812 4.394 4.44 4.9742 1.291 0.791 0.291 -0.209 -1.709 1.291 -2.709 -3.209 -4.209 -4.709 -5.709 3.9092 4.2623 2.4503 3.5712 5.1851 3.0082 2.9618 4.0831 4.895 4.9534 4.8715 5.6809 5.4876 5.4057 3.8955 5.5759 0.791 2.2554 2.6132 -1.519 -1.1264 -1.8166 1.601 -3.2916 -2.6013 -2.6264 -3.3166 -4.7916 -4.1013 -4.1264 -4.8166 -5.709 -6.329 -5.709 8 8 8 8 8 8 8 8 3 5 5 5 5 5 3 8 8 15 15 17 17 18 18 20 20 21 22 23 24 25 26 27 31 33 31 32 32 33 31 36 34 36 4 5 15 29 30 6 8 33 34 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 927 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBC03000000000000000000000000000162C480002C000000000000005801F800001E0010082000083CE1970607F0BFCC1710A0410661648080802D1110A00150A028541083580240C8401E44080F1002D30021F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-oxido-phosphoryl] [(2R,3R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S)-3,4-dihydroxy-2-pyrrolidinyl]methoxy-oxidophosphoryl] [(2R,3R,5R)-5-[6-(hexylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>S</I>)-3,4-dihydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl] [(2<I>R</I>,3<I>R</I>,5<I>R</I>)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl] [(2R,3R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S)-3,4-bis(oxidanyl)pyrrolidin-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-oxido-phosphoryl] [(2R,3R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H36N6O12P2/c1-2-3-4-5-6-22-19-15-20(25-10-24-19)27(11-26-15)21-18(31)17(30)14(38-21)9-37-41(34,35)39-40(32,33)36-8-12-16(29)13(28)7-23-12/h10-14,16-18,21,23,28-31H,2-9H2,1H3,(H,32,33)(H,34,35)(H,22,24,25)/p-2/t12-,13?,14-,16+,17+,18?,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TYAICSRXCOZKDA-NPNDSRGOSA-L Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 624.17099454 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H34N6O12P2-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 624.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCC4C(C(CN4)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3C([C@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@@H](C(CN4)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 266 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 624.17099454 41 7 5 2 0 0 0 0 1 -1