44415752 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 15 15 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 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 6 7 7 8 8 9 10 12 13 14 15 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 34 35 35 38 38 39 39 9 11 14 16 10 11 15 17 28 30 29 31 24 54 25 55 26 56 27 57 32 33 36 37 62 63 30 34 36 31 35 37 36 40 37 41 40 64 65 41 66 67 26 28 42 27 29 43 30 44 31 45 32 46 33 47 48 49 50 51 52 53 38 58 39 59 40 60 41 61 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 2 1 2 1 1 1 1 1 24 5 28 26 42 2 1 25 6 29 27 43 2 1 26 7 24 30 44 1 1 27 8 25 31 45 1 1 28 3 32 24 46 2 1 29 4 33 25 47 2 1 30 3 26 18 48 2 1 31 4 27 19 49 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 6.8909 8.4732 5.0298 11.7192 3.133 11.1433 2.4608 13.2713 6.3031 9.4677 7.4787 5.9529 12.6327 7.6999 8.5778 6.0819 8.3687 4.2208 13.4988 5.0868 14.3648 4.2208 16.0968 3.7208 11.5501 3.4118 12.5282 4.7208 11.0501 4.2208 12.6327 5.3086 10.0555 3.3548 14.3648 5.0868 13.4988 3.3548 15.2308 4.2208 15.2308 3.1085 10.9309 3.3148 12.3677 5.3332 10.8279 3.6684 12.6003 4.7514 5.4795 9.4983 10.2264 3.3852 11.5077 2 13.1424 2.8179 14.3648 2.8179 15.7677 7.6351 8.0762 3.6839 4.7578 16.6338 16.0968 -1.5508 -2.2552 0.9138 -3.5983 -0.8463 -1.0756 1.2228 -1.528 -0.7417 -2.1507 -2.3598 2.5016 -5.1916 -0.963 -3.2498 -2.1385 -1.2607 2.5016 -3.6916 4.0016 -5.1916 5.5016 -5.1916 -0.0372 -1.9892 0.9138 -2.1971 -0.0372 -2.8552 1.5016 -3.1916 -0.8463 -2.9597 3.0016 -3.1916 3.0016 -4.6916 4.0016 -3.6916 4.5016 -4.6916 0.0597 -1.9567 1.5262 -1.5982 0.0597 -3.434 1.7831 -3.8108 -1.118 -1.4422 -3.2315 -3.5557 -1.4126 -0.574 0.808 -0.9215 2.6916 -2.5716 4.3116 -3.3816 -0.3464 -3.6142 5.8116 5.8116 -4.8816 -5.8116 8 8 8 8 8 8 8 8 6 6 6 6 5 5 5 5 8 8 8 8 18 18 19 19 20 20 21 21 24 25 26 27 28 29 30 31 34 35 38 39 34 36 35 37 36 40 37 41 5 6 7 8 32 33 18 19 38 39 40 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC03000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-5-(4-amino-2-oxo-pyrimidin-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 2021.05.07 [[(2S,3R,4S,5S)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5S)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4S,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H26N6O15P2/c19-9-1-3-23(17(29)21-9)15-13(27)11(25)7(37-15)5-35-40(31,32)39-41(33,34)36-6-8-12(26)14(28)16(38-8)24-4-2-10(20)22-18(24)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H2,19,21,29)(H2,20,22,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FAEUSGDAGWUSHR-YTVXJRITSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.09313814 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N6O15P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.4 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)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=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)[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=CC(=NC4=O)N)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 319 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.09313814 41 8 8 0 0 0 0 0 1 -1