44422950 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 27 30 29 31 24 54 25 55 26 56 28 57 32 33 36 37 62 63 30 34 36 31 35 37 36 40 37 41 40 64 65 41 66 67 26 27 42 28 29 43 30 44 32 45 31 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 26 27 42 1 1 25 6 29 28 43 2 1 26 7 30 24 44 2 1 27 3 24 32 45 1 1 28 8 25 31 46 1 1 29 4 33 25 47 2 1 30 3 18 26 48 1 1 31 4 28 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 8.4732 6.8909 11.7192 5.0298 11.1433 3.133 13.2713 2.4608 9.4677 6.3031 7.4787 12.6327 5.9529 8.5778 7.6999 8.3687 6.0819 13.4988 4.2208 14.3648 5.0868 16.0968 4.2208 11.5501 3.7208 12.5282 11.0501 3.4118 4.7208 12.6327 4.2208 10.0555 5.3086 14.3648 3.3548 13.4988 5.0868 15.2308 3.3548 15.2308 4.2208 10.9309 3.1085 12.3677 10.8279 3.3148 5.3332 12.6003 3.6684 9.4983 10.2264 4.7514 5.4795 11.5077 3.3852 13.1424 2 14.3648 2.8179 15.7677 2.8179 8.0762 7.6351 16.6338 16.0968 3.6839 4.7578 -2.2552 -1.5508 -3.5983 0.9138 -1.0756 -0.8463 -1.528 1.2228 -2.1507 -0.7417 -2.3598 -5.1916 2.5016 -3.2498 -0.963 -1.2607 -2.1385 -3.6916 2.5016 -5.1916 4.0016 -5.1916 5.5016 -1.9892 -0.0372 -2.1971 -2.8552 0.9138 -0.0372 -3.1916 1.5016 -2.9597 -0.8463 -3.1916 3.0016 -4.6916 3.0016 -3.6916 4.0016 -4.6916 4.5016 -1.9567 0.0597 -1.5982 -3.434 1.5262 0.0597 -3.8108 1.7831 -3.2315 -3.5557 -1.118 -1.4422 -0.574 -1.4126 -0.9215 0.808 -2.5716 2.6916 -3.3816 4.3116 -3.6142 -0.3464 -4.8816 -5.8116 5.8116 5.8116 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 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 32 8 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] [(2R,3S,4R,5R)-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] [(2R,3S,4R,5R)-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>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</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] [(2R,3S,4R,5R)-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] [(2R,3S,4R,5R)-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] [(2R,3S,4R,5R)-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+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FAEUSGDAGWUSHR-WWMDGMSNSA-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