22303630 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 82 83 84 85 86 87 88 89 15 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 6 6 6 6 6 6 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 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 39 39 40 40 41 41 42 42 43 43 44 44 48 48 49 49 50 50 5 6 7 14 27 36 28 37 29 38 39 40 41 30 72 31 73 32 74 33 75 34 76 35 77 45 46 47 36 42 45 37 43 46 38 44 47 45 51 46 52 47 53 51 84 85 52 86 87 53 88 89 30 39 54 31 40 55 32 41 56 33 57 34 58 35 59 36 60 37 61 38 62 63 64 65 66 67 68 69 70 71 48 78 49 79 50 80 51 81 52 82 53 83 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 2 2 2 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 27 2 30 39 54 3 1 28 3 31 40 55 3 1 29 4 32 41 56 3 1 30 8 27 33 57 3 1 31 9 28 34 58 3 1 32 10 29 35 59 3 1 33 11 30 36 60 3 1 34 12 31 37 61 3 1 35 13 32 38 62 3 1 36 2 18 33 63 3 1 37 3 19 34 64 3 1 38 4 20 35 65 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 81 82 83 84 85 86 87 88 89 6.8909 10.061 9.3555 5.0298 7.4787 7.6999 6.3031 7.8009 7.5954 3.133 9.561 9.6645 2.4608 6.0819 10.7858 10.9433 5.9529 11.3211 10.9433 4.2208 12.4801 12.4433 5.0868 14.1743 13.9433 4.2208 9.061 8.4044 4.7208 8.752 8.4044 3.7208 9.561 9.3555 3.4118 10.37 9.9433 4.2208 8.4732 7.5954 5.3086 12.0642 11.4433 3.3548 11.529 11.4433 5.0868 13.0153 12.4433 3.3548 13.2232 12.9433 4.2208 9.3425 8.5014 5.3332 8.3136 7.852 3.1085 10.1134 8.9171 3.3148 10.8084 10.2247 3.6684 9.0305 8.3023 7.3236 6.9994 4.7514 5.4795 7.672 7.6602 3.3852 9.0241 9.2496 2 11.9353 11.1333 2.8179 13.476 12.7533 2.8179 14.3032 14.635 14.2533 14.2533 3.6839 4.7578 -1.4707 -2.9842 0.3903 0.9938 -2.2798 -0.883 -0.6617 -4.2443 2.2871 -0.7663 -5.5231 2.9594 1.3028 -2.0585 -5.8916 -0.5327 2.5816 -4.2443 1.1994 2.5816 -5.5315 0.3333 4.0816 -5.1714 1.1994 5.5816 -2.9842 0.6993 0.0428 -3.9353 1.6994 0.0428 -4.5231 2.0084 0.9938 -3.9353 1.1994 1.5816 -2.1752 0.1116 -0.7663 -3.5752 2.0654 3.0816 -5.2225 0.3333 3.0816 -3.8842 2.0654 4.0816 -4.8624 1.1994 4.5816 -2.4318 0.087 0.1398 -3.4969 1.4179 0.1398 -4.8046 2.4468 1.6062 -3.4969 0.6469 1.8631 -1.9034 -1.5792 0.6688 -0.0593 -1.038 -1.3622 -4.8508 2.9037 -1.3326 -5.8331 3.4202 0.888 -2.9687 2.6023 2.7716 -3.4694 2.6023 4.3916 -5.7778 -4.7565 1.7363 0.6624 5.8916 5.8916 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 18 18 19 19 20 20 21 21 22 22 23 23 27 28 29 30 31 32 33 34 35 36 37 38 42 43 44 48 49 50 42 45 43 46 44 47 45 51 46 52 47 53 39 40 41 8 9 10 11 12 13 18 19 20 48 49 50 51 52 53 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFE02000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tris[[5-(4-amino-2-oxo-pyrimidin-1-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 phosphoric acid tris[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tris[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tris[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tris[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-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 phosphoric acid tris[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H36N9O16P/c28-13-1-4-34(25(43)31-13)22-19(40)16(37)10(50-22)7-47-53(46,48-8-11-17(38)20(41)23(51-11)35-5-2-14(29)32-26(35)44)49-9-12-18(39)21(42)24(52-12)36-6-3-15(30)33-27(36)45/h1-6,10-12,16-24,37-42H,7-9H2,(H2,28,31,43)(H2,29,32,44)(H2,30,33,45) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MOUCNJQWXPDTSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.20176309 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36N9O16P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 370 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.20176309 53 12 0 12 0 0 0 0 1 -1