44630528 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 31 31 32 33 33 34 34 36 36 38 38 39 39 40 40 5 11 12 17 6 13 14 18 30 31 29 32 25 26 27 55 28 56 33 59 34 60 65 66 67 68 35 37 41 42 30 35 36 32 37 38 35 41 61 37 42 63 27 30 43 28 29 44 31 45 32 46 33 47 48 34 49 50 51 52 53 54 39 57 40 58 41 62 42 64 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 2 1 2 1 1 1 1 1 25 5 30 27 43 2 1 26 6 28 29 44 1 1 27 7 25 31 45 1 1 28 8 32 26 46 2 1 29 4 26 33 47 1 1 30 3 21 25 48 1 1 31 3 27 34 49 1 1 32 4 22 28 50 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 8.0004 1.5398 11.3126 3.0298 8.7435 1.133 9.4158 0.4608 4.3031 12.5859 7.2572 7.3312 1.9465 0.6262 12.2356 3.9529 8.6695 2.4533 10.5036 2.2208 10.5036 2.2208 11.3696 3.0868 9.6946 1.7208 10.0036 1.4118 2.7208 10.5036 11.0036 2.2208 3.3086 11.5914 11.3696 9.6375 3.0868 1.3548 9.6375 1.3548 10.5036 2.2208 9.2562 1.1085 9.3912 0.9734 3.3332 9.9512 11.6159 2.7732 2.7514 3.4795 11.0341 11.7623 9.668 0 9.1006 0.8179 4.6676 12.9503 11.9065 9.1006 3.6238 0.8179 6.6676 6.7248 1.5821 0.1246 2.8623 1.4151 3.2224 4.0888 3.5314 2.3287 1.4623 4.3978 2.4332 1.5669 2.1932 3.6054 0.5016 1.0084 4.8102 5.6765 2.1192 1.8219 7.8102 8.6765 4.8102 5.6765 6.3102 7.1765 3.2224 3.1377 2.2714 4.0888 3.1377 3.8102 2.2714 4.6765 2.3287 1.4623 5.3102 5.3102 6.1765 6.1765 6.3102 7.1765 6.8102 7.6765 2.784 3.2347 2.3683 3.6504 3.2347 4.0917 2.3683 4.958 2.0569 1.7327 1.1905 0.8663 0.8959 3.9829 5.0002 5.8665 1.9316 1.0653 6.6202 6.6202 7.4865 7.4865 2.3848 3.4765 0 1.3728 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 21 21 22 22 23 23 24 24 25 26 27 28 29 30 31 32 36 38 39 40 35 36 37 38 35 41 37 42 5 6 7 8 33 21 34 22 39 40 41 42 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 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-(2,4-diketopyrimidin-1-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15;12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h2*1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t2*4-,6-,7-,8-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HXRKBDKTEWWYRV-SGOXFDQRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.07173399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N4O18P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)O.C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O.C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 332 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.07173399 42 8 8 0 0 0 0 0 2 -1