11308973 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 71 72 73 74 75 15 15 15 15 8 8 8 8 8 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 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 17 18 21 22 24 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 39 40 40 41 41 44 44 45 45 46 46 47 47 11 15 17 19 12 16 18 20 15 23 24 26 16 23 25 27 36 38 37 39 32 62 33 63 34 64 35 65 40 41 42 43 72 73 48 49 74 75 38 42 44 39 43 45 42 48 68 43 49 69 34 36 50 35 37 51 38 52 39 53 40 54 41 55 56 57 58 59 60 61 46 66 47 67 48 70 49 71 1 1 1 2 1 1 1 2 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 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 1 1 2 1 2 1 1 1 1 1 32 7 36 34 50 2 1 33 8 37 35 51 2 1 34 9 32 38 52 1 1 35 10 33 39 53 1 1 36 5 40 32 54 2 1 37 6 41 33 55 2 1 38 5 34 28 56 2 1 39 6 35 29 57 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 68 69 70 71 72 73 74 75 6.8909 11.6378 8.4732 10.0555 5.0298 14.8838 3.133 14.3079 2.4608 16.436 6.3031 12.6324 5.9529 15.7973 7.4787 10.6433 7.6999 11.7424 6.0819 11.5333 4.2208 19.2614 9.4677 8.5778 10.8645 8.3687 9.2465 4.2208 16.6634 5.0868 17.5294 3.7208 14.7147 3.4118 15.6928 4.7208 14.2147 4.2208 15.7973 5.3086 13.2201 5.0868 16.6634 3.3548 17.5294 3.3548 18.3954 4.2208 18.3954 3.1085 14.0955 2.9734 15.5323 5.3332 13.9925 3.6684 15.7649 4.7514 5.4795 12.6629 13.391 3.3852 14.6724 2 16.3071 2.8179 17.5294 5.6238 17.5294 2.8179 18.9324 7.6351 11.2408 8.0762 10.7997 -0.6913 -2.8047 -1.3958 -2.1002 1.7733 -4.1478 0.0132 -1.6251 2.0823 -2.0774 0.1178 -2.7002 3.3611 -5.7411 -1.5003 -2.9092 -0.1035 -3.7992 -1.279 -1.8102 6.3611 -5.7411 -1.2912 -2.3903 -1.5124 -0.4012 -2.688 3.3611 -4.2411 4.8611 -5.7411 0.8222 -2.5387 1.7733 -2.7466 0.8222 -3.4047 2.3611 -3.7411 0.0132 -3.5092 3.8611 -5.2411 3.8611 -3.7411 4.8611 -4.2411 5.3611 -5.2411 0.9192 -2.5062 1.3349 -2.1477 0.9192 -3.9835 2.6426 -4.3602 -0.2586 -0.5828 -3.781 -4.1052 -0.5532 -1.1235 1.6675 -1.471 3.5511 -3.1211 5.1711 -6.3611 5.1711 -3.9311 0.5131 -4.1637 -2.7547 -0.8958 8 8 8 8 8 8 8 8 6 6 6 6 5 5 5 5 8 8 8 8 28 28 29 29 30 30 31 31 32 33 34 35 36 37 38 39 44 45 46 47 42 44 43 45 42 48 43 49 7 8 9 10 40 41 28 29 46 47 48 49 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03800000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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-(2,4-dioxopyrimidin-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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2S,3R,4S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2S,3R,4S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NMLMACJWHPHKGR-YTVXJRITSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 789.99383108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N4O23P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 790.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)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)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@@H]([C@H](O3)N4C=CC(=O)NC4=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 394 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 789.99383108 49 8 8 0 0 0 0 0 1 -1