16211908 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 15 15 8 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 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 19 19 20 20 20 21 21 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 35 35 36 36 39 39 40 40 5 11 12 17 6 13 14 18 29 32 30 31 25 26 27 55 28 56 33 59 34 60 63 64 65 66 37 38 30 35 37 32 36 38 37 41 38 42 41 67 68 42 69 70 27 29 43 28 30 44 32 45 31 46 33 47 48 34 49 50 51 52 53 54 39 57 40 58 41 61 42 62 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 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 25 5 27 29 43 1 1 26 6 30 28 44 2 1 27 7 32 25 45 2 1 28 8 26 31 46 1 1 29 3 25 33 47 1 1 30 4 19 26 48 1 1 31 4 28 34 49 1 1 32 3 20 27 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 69 70 1.5398 11.6175 3.0298 8.3053 1.133 10.8744 0.4608 10.2021 4.3031 7.032 1.9465 0.6262 12.3607 12.2866 10.8463 3.9529 2.4533 10.9484 9.1143 2.2208 9.9803 3.0868 9.1143 2.2208 1.7208 9.9233 1.4118 9.6143 2.7208 9.1143 8.6143 2.2208 3.3086 8.0265 8.2483 1.3548 9.9803 3.0868 8.2483 1.3548 9.1143 2.2208 1.1085 10.3617 0.9734 9.3328 3.3332 8.5619 8.0019 2.7732 2.7514 3.4795 7.8556 8.5838 0 9.9499 7.7113 0.8179 4.6676 6.6676 7.7113 0.8179 1.5821 0.1246 12.9503 12.8931 8.5774 9.6512 1.6839 2.7578 1.4151 2.8623 4.0888 3.2224 2.3287 3.5314 4.3978 1.4623 2.4332 1.5669 0.5016 1.0084 2.1932 3.6054 4.8102 5.6765 1.8219 2.1192 4.8102 5.6765 6.3102 7.1765 7.8102 8.6765 3.1377 3.2224 4.0888 2.2714 3.1377 3.8102 2.2714 4.6765 2.3287 1.4623 5.3102 6.1765 5.3102 6.1765 6.3102 7.1765 6.8102 7.6765 3.2347 2.784 3.6504 1.7189 3.2347 4.0917 2.3683 4.958 2.0569 1.7327 0.8663 1.1905 3.9829 0.8959 5.0002 5.8665 1.9316 1.0653 6.6202 7.4865 0 1.3728 2.3848 3.4765 8.1202 8.1202 8.9865 8.9865 8 8 8 8 8 8 8 8 5 6 5 6 6 5 5 6 8 8 8 8 19 19 20 20 21 21 22 22 25 26 27 28 29 30 31 32 35 36 39 40 35 37 36 38 37 41 38 42 5 6 7 8 33 19 34 20 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 1060 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 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 00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-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-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxo-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-(4-amino-2-oxopyrimidin-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-(4-amino-2-oxopyrimidin-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-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-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-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(4-azanyl-2-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-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-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/2C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18;10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h2*1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t2*4-,6-,7-,8-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSZXBLYFKPSDKQ-SGOXFDQRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.10370282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H28N6O16P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O.C1=CN(C(=O)N=C1N)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)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O.C1=CN(C(=O)N=C1N)[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 2021.05.07 350 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.10370282 42 8 8 0 0 0 0 0 2 -1