44329912 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 15 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 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 5 6 6 7 7 8 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 22 23 23 24 24 24 25 26 26 27 27 28 28 30 30 32 32 33 33 4 5 8 9 19 21 22 25 18 26 23 50 27 53 54 29 31 21 28 29 25 30 31 29 34 31 35 34 57 58 35 59 60 19 20 36 27 37 21 38 39 40 23 26 41 24 42 25 43 44 45 46 47 48 49 32 51 33 52 34 55 35 56 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 18 4 19 20 36 1 1 19 2 18 27 37 1 1 21 2 12 20 40 3 1 22 3 23 26 41 1 1 23 6 22 24 42 1 1 25 3 13 24 45 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 9.6172 12.5085 6.5404 10.6117 8.6227 6.5792 13.7818 9.5127 9.7217 13.4316 5.9781 11.6995 4.8191 12.5655 4.2839 11.6995 2.5896 11.1995 12.1995 10.8905 11.6995 7.0404 6.3712 5.4577 5.5622 8.0349 12.7873 10.8335 12.5655 3.868 5.027 10.8335 3.1249 11.6995 3.3328 11.481 12.8119 10.5805 10.3241 12.2519 7.3781 5.8894 4.8512 5.2661 5.7227 7.864 8.5922 12.2301 12.9582 6.1184 10.2966 3.7391 14.1463 10.0143 10.2966 2.5352 11.1626 12.2365 2 2.7186 -1.9086 -0.2531 -1.6425 -2.0131 -1.8041 -4.2299 -1.9086 -2.9031 -0.9141 1.3347 0.1058 1.3347 -1.1813 2.8347 0.466 4.3347 0.8261 -1.2041 -1.2041 -0.2531 0.3347 -2.5086 -3.2517 -2.845 -1.8504 -2.6131 -2.0131 1.8347 1.8347 -1.4903 -0.2032 2.8347 -0.8212 3.3347 0.1569 -1.7565 -1.1071 0.2839 -0.5052 0.6162 -1.9886 -3.6419 -2.7161 -3.4346 -1.2516 -3.2091 -2.8849 -2.2849 -2.6091 -4.6447 1.5247 -2.0968 -2.4102 -3.2676 3.1447 -1.0128 4.6447 4.6447 0.6345 1.4325 8 8 8 8 8 8 8 8 6 6 3 6 6 3 8 8 8 8 12 12 13 13 14 14 15 15 18 19 21 22 23 25 28 30 32 33 28 29 30 31 29 34 31 35 4 27 12 26 6 13 32 33 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC02000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(2R,3R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl] [(2R,3R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2<I>R</I>,3<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H25N6O10P/c19-13-1-3-23(17(27)21-13)15-5-9(26)12(33-15)8-31-35(29,30)34-10-6-16(32-11(10)7-25)24-4-2-14(20)22-18(24)28/h1-4,9-12,15-16,25-26H,5-8H2,(H,29,30)(H2,19,21,27)(H2,20,22,28)/t9-,10-,11-,12-,15?,16?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IURHMJAVRZRPAH-MYHPJXBQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.13697801 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25N6O10P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3CO)N4C=CC(=NC4=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H]([C@H](OC1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@@H]3CC(O[C@@H]3CO)N4C=CC(=NC4=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 232 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.13697801 35 6 4 2 0 0 0 0 1 -1