46876432 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 81 15 15 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 11 13 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 33 34 34 35 36 36 36 37 37 37 39 39 39 40 41 41 41 42 42 42 43 43 6 10 11 12 9 10 13 14 23 26 24 58 25 59 29 28 61 30 62 34 76 77 23 32 33 27 31 55 32 36 60 32 35 33 40 38 40 38 74 75 43 80 81 24 44 25 45 26 46 29 47 28 34 48 30 49 50 51 31 52 53 54 35 56 57 38 37 63 64 39 65 66 41 67 68 69 42 70 71 43 72 73 78 79 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23 3 15 24 44 3 1 24 4 23 25 45 1 1 25 5 24 26 46 1 1 26 3 25 29 47 1 1 27 16 28 34 48 1 1 28 7 30 27 49 2 1 30 8 31 28 52 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 79 80 81 8.2225 6.9373 9.2258 11.5718 11.5756 8.5298 4.7707 2.6067 5.9595 7.9151 7.2709 9.1741 7.1469 6.7277 9.5015 3.9301 11.0851 9.5015 7.6893 6.8233 7.6893 16.0851 9.8122 10.7638 10.7655 9.815 4.6744 4.2692 9.5076 3.2745 3.0649 10.0851 8.5553 5.6522 8.5553 11.5851 12.5851 7.6893 13.0851 6.8233 14.0851 14.5851 15.5851 10.2498 10.6657 11.3175 9.2028 4.8338 3.9324 10.1217 9.5303 2.6754 2.4756 2.8118 3.9938 6.2663 5.6749 12.1386 11.5118 11.3951 4.4616 2 11.0025 11.6928 13.1678 12.4775 12.5025 13.1928 6.2863 14.6678 13.9775 14.0025 14.6928 7.1524 8.2262 7.1409 7.7369 16.1678 15.4775 16.7051 15.7751 2.3191 3.4803 -0.6017 -1.6935 0.4821 1.3675 6.6305 6.4069 3.6899 3.2707 2.0118 2.6265 4.4581 2.5025 -2.3622 4.1833 -3.167 -3.9717 -2.167 -3.667 -5.167 -6.631 -1.4117 -1.1043 -0.1043 0.2063 4.8511 5.7654 1.1579 5.6626 4.6848 -3.167 -2.667 4.6415 -3.667 -4.033 -4.033 -4.167 -4.899 -2.667 -4.899 -5.765 -5.765 -1.8509 -1.7165 -0.3868 0.3044 4.252 6.2859 1.2432 1.7775 5.5031 4.8774 4.1188 3.5666 4.7267 5.2611 -1.4423 1.0988 -2.63 7.168 6.279 -4.245 -4.6436 -3.8209 -3.4224 -5.111 -5.5096 -2.357 -4.687 -4.2884 -5.9771 -6.3756 -5.477 -5.477 1.4055 4.6487 -5.553 -5.1544 -6.631 -7.168 8 8 8 8 8 8 8 8 3 5 5 6 5 6 6 8 8 15 15 18 18 19 19 20 20 23 24 25 26 27 28 30 33 35 32 33 32 35 33 40 38 40 15 4 5 29 34 7 8 35 38 0 Compound Canonicalized 5 2010.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 994 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFC03000000000000000000000000000162C480002C000000000000005801F800001E0010082000083CE1970605F0BFCC1710A0410661648080802D1110A00150A028541083580240C8401E44080F1002D30021F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R)-5-[6-amino-8-(6-aminohexylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxy-2-pyrrolidinyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>S</I>,4<I>R</I>)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>R</I>,4<I>S</I>)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R)-5-[6-azanyl-8-(6-azanylhexylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H38N8O12P2/c22-5-3-1-2-4-6-24-21-28-14-18(23)26-10-27-19(14)29(21)20-17(33)16(32)13(40-20)9-39-43(36,37)41-42(34,35)38-8-11-15(31)12(30)7-25-11/h10-13,15-17,20,25,30-33H,1-9,22H2,(H,24,28)(H,34,35)(H,36,37)(H2,23,26,27)/t11-,12+,13-,15-,16-,17-,20?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTGREIQKRPEURA-MNQLWPOXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 656.20844267 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H38N8O12P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 656.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(C(N1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@@H]([C@H](N1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 312 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 656.20844267 43 7 6 1 0 0 0 0 1 -1