5893 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 15 15 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 18 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 12 13 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 28 29 29 30 30 31 32 32 33 33 34 35 36 36 37 37 38 39 39 40 40 41 43 9 11 12 14 10 11 13 15 26 27 30 31 24 57 25 58 28 59 29 60 32 33 67 68 44 27 34 35 31 36 37 35 38 34 43 42 43 42 69 70 44 71 72 25 26 45 27 46 32 47 48 29 30 49 31 50 33 51 52 53 54 55 56 38 61 39 62 40 63 42 41 44 41 64 65 66 1 1 1 2 1 1 1 2 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 1 1 1 2 1 1 1 2 1 1 2 1 1 1 24 5 25 26 45 1 1 25 6 27 24 46 2 1 26 3 24 32 47 1 1 27 3 17 25 48 1 1 28 7 29 30 49 1 1 29 8 31 28 50 2 1 30 4 28 33 51 1 1 31 4 18 29 52 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 8.4752 10.198 5.9405 13.04 4.6844 3.4026 13.8069 15.4211 7.6651 11.1109 9.2852 9.0615 10.6063 7.8888 9.7897 13.0283 4.6783 14.5328 4.6783 2.866 2 2.866 14.5268 4.9917 4.4026 5.9422 4.9889 13.7006 14.4426 12.8337 14.0343 6.7523 11.9209 3.732 5.2619 14.0313 15.5328 3.732 14.5298 16.0313 15.5298 2.866 2 14.0283 5.4309 4.122 6.4942 5.4266 13.1812 14.6041 12.3512 14.6535 7.0999 6.307 12.2685 11.4757 5.1 3.0935 14.3737 15.6137 5.8819 13.4113 15.8437 16.6513 15.8389 1.4631 8.8084 10.2428 2.3291 3.403 14.2159 15.1468 2.2226 2.4007 0.4582 1.1919 2.7204 0.9626 3.6633 2.2047 1.6362 1.9924 2.809 1.4126 3.3135 3.0326 1.4878 -2.3767 -0.7997 0.2188 -2.4092 -0.6045 -2.1045 -3.6045 -3.2453 1.7688 0.9608 1.4582 0.1508 2.6689 1.9985 2.1704 1.0857 2.0445 2.5787 -1.1045 -1.6045 -0.6464 0.2171 -2.1045 -1.5133 -0.6498 -1.515 -2.6045 -1.1045 -2.3784 2.2065 1.5137 1.1757 -0.2884 3.0075 2.5971 1.7811 1.1171 2.558 2.476 3.0922 3.0102 3.1804 1.5 3.9145 2.794 -1.6045 -0.6453 0.7535 -0.6509 -2.0525 -0.7945 0.8466 3.8157 -3.9145 -3.9145 -3.7817 -3.2464 8 8 8 8 8 8 8 8 8 8 6 6 5 5 5 5 6 6 8 8 8 8 8 8 17 17 18 18 19 19 20 20 21 21 24 25 26 27 28 29 30 31 34 36 37 38 39 40 34 35 36 37 35 38 34 43 42 43 5 6 32 17 7 8 33 18 38 39 40 42 41 41 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBC030000000000000000000000000001624480002C580000000000005801FE00001E00100820000C1CE19F063DF0BF4C1710A8433777748082802D3512A009D8213874D88B78FAC0DDD19E65886F8002DBC9E6F831020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-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 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BAWFJGJZGIEFAR-NNYOXOHSSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 664.11694759 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H28N7O14P2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 664.4 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)O)O)O)O)C(=O)N 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)O)O)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 318 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 664.11694759 44 8 8 0 0 0 0 0 1 -1