123953 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 15 15 15 8 8 8 8 8 8 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 23 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 13 14 16 17 20 20 21 22 22 22 23 23 23 24 24 25 25 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 41 41 42 42 43 43 45 45 46 47 6 13 14 15 8 12 16 18 11 12 17 19 30 31 34 35 28 29 61 36 32 63 33 64 37 69 70 72 75 48 76 48 30 38 39 35 41 42 39 40 38 47 44 47 44 73 74 29 30 49 31 50 51 36 52 33 34 53 35 54 37 55 56 57 58 59 60 40 62 44 43 65 45 66 46 48 46 67 68 71 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 1 1 2 1 1 1 1 1 2 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 2 2 1 1 1 1 1 2 1 1 1 28 6 30 29 49 2 1 29 7 28 31 50 1 1 30 4 22 28 51 1 1 31 4 29 36 52 1 1 32 9 33 34 53 1 1 33 10 35 32 54 2 1 34 5 32 37 55 1 1 35 5 23 33 56 1 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 3.4033 8.9744 10.6973 6.4398 13.5392 3.9018 5.1836 8.1644 14.3061 15.9204 11.6101 9.7844 2.9048 2.5364 4.2702 9.5608 11.1056 8.388 10.289 15.026 13.5275 5.1775 15.032 5.1775 3.3653 2.4992 3.3653 4.9018 5.491 5.4882 6.4415 14.1999 14.9419 13.333 14.5335 7.2515 12.4201 4.2313 5.7611 4.2313 14.5305 16.032 15.029 3.3653 16.5305 16.029 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 17.1505 16.3381 2.2848 2 1.9623 9.3076 2.8283 3.9022 10.742 14.7151 1.8294 2.2226 2.4007 0.4582 1.1919 0.9626 2.7204 1.6362 3.6633 2.2047 1.9924 2.809 2.6963 1.3309 2.3279 1.4126 3.3135 3.0326 1.4878 -3.2453 -2.3767 -0.7997 0.2188 -2.4092 -0.6045 -2.1045 -3.6045 0.9608 1.7688 0.1508 1.4582 2.6689 1.9985 2.1704 1.0857 2.0445 2.5787 -1.1045 -1.6045 -2.1045 -0.6464 0.2171 -1.5133 -2.6045 -0.6498 -1.515 -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 -0.6509 -2.0525 2.6974 1.6419 -0.7945 0.8466 -3.9145 -3.9145 3.8157 -3.7817 8 8 8 8 8 8 8 8 8 8 6 6 5 5 5 5 6 6 8 8 8 8 8 8 22 22 23 23 24 24 25 25 26 26 28 29 30 31 32 33 34 35 38 40 41 42 43 45 38 39 41 42 39 40 38 47 44 47 6 7 22 36 9 10 37 23 40 44 43 45 46 46 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBE030000000000000000000000000001624480002C580000000000005801FE00001E00100820000C1CE19F063DF8BF4C1710A84336F76C8082802D3512A009D821387CD88B7EFAC0DDD19E75886FC003DBD9E6F831020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]-3-pyridin-1-iumcarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-5-[[[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QOTXBMGJKFVZRD-HISDBWNOSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 745.06729406 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H28N6O18P3+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 745.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C[N+](=C1)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)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C[N+](=C1)[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)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 359 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 745.06729406 48 8 8 0 0 0 0 0 1 -1