443200 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 3 3 4 4 5 5 6 6 7 8 9 11 11 12 13 13 14 16 17 18 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 29 29 30 30 31 31 33 33 34 34 35 35 35 36 36 7 10 14 15 9 10 16 19 8 17 18 20 26 27 24 44 25 45 28 29 34 31 56 32 33 57 58 61 62 63 27 30 32 32 37 37 59 60 25 26 38 27 39 28 40 41 42 43 31 33 35 36 46 34 47 48 49 50 51 52 53 54 37 55 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 24 5 25 26 38 1 1 25 6 27 24 39 2 1 26 4 24 28 40 1 1 27 4 21 25 41 1 1 29 8 33 31 35 2 1 31 11 29 34 47 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 6.8909 8.4732 11.8189 5.0298 3.133 2.4608 6.3031 12.2256 9.4677 7.4787 11.4568 5.9529 13.3604 7.6999 6.0819 8.5778 12.7324 11.4121 8.3687 10.9053 4.2208 5.0868 4.2208 3.7208 3.4118 4.7208 4.2208 5.3086 11.6378 3.3548 11.0501 5.0868 12.4469 10.0555 10.8288 3.3548 4.2208 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 3.3852 2 2.8179 11.6667 12.7936 12.0009 9.4983 10.2264 10.4644 10.3272 11.1932 2.8179 12.0734 13.862 7.6351 3.6839 4.7578 8.0762 12.7972 11.7766 -1.0556 -1.7601 -4.8916 1.409 -0.3511 1.718 -0.2466 -3.9781 -1.6556 -1.8646 -1.4465 2.9968 -2.988 -0.4678 -1.6434 -2.7546 -5.2984 -5.8052 -0.7656 -4.4849 2.9968 4.4968 5.9968 0.4579 1.409 0.4579 1.9968 -0.3511 -3.1691 3.4968 -2.36 3.4968 -2.5813 -2.4646 -3.7568 4.4968 4.9968 0.5549 0.9706 0.5549 2.2782 -0.6229 -0.9471 -0.9175 1.3031 3.1868 -2.2952 -2.0673 -2.1506 -2.7364 -3.0606 -3.2553 -4.1213 -4.2584 4.8068 -1.3817 -2.6236 0.1488 6.3068 6.3068 -3.119 -5.915 -6.3068 8 8 8 8 5 5 6 6 6 8 5 8 21 21 22 22 24 25 26 27 29 30 31 36 30 32 32 37 5 6 28 21 8 36 11 37 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733E03000000000000000000000000000120000000200000000000000000000000001E00100820000C54E18006030003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(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]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S)-3-methyl-2,4-bis(oxidanyl)-3-phosphonooxy-butyl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxy-butyl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HTJXTKBIUVFUAR-XHIBXCGHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.04750736 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H26N3O17P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 318 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.04750736 37 6 6 0 0 0 0 0 1 -1