59914662 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 11 11 11 11 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 5 1 6 1 7 1 8 1 21 -1 22 -1 28 -1 29 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 25 26 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 38 39 39 40 40 41 41 42 43 44 44 45 45 47 47 49 49 50 50 51 51 15 19 21 23 16 20 22 24 19 27 28 30 20 27 29 31 21 22 28 29 40 42 41 43 36 66 37 67 38 68 39 69 44 45 46 48 52 53 42 46 47 43 48 49 46 52 72 48 53 74 37 40 54 42 55 39 41 56 43 57 44 58 45 59 60 61 62 63 64 65 50 70 51 71 52 73 53 75 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 7 7 7 7 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 36 11 37 40 54 3 1 37 12 36 42 55 3 1 38 13 41 39 56 2 1 39 14 38 43 57 3 1 40 9 36 44 58 1 1 41 10 38 45 59 1 1 42 9 32 37 60 1 1 43 10 33 39 61 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 71 72 73 74 75 11.6378 6.8909 10.0555 8.4732 10.9333 7.5954 10.76 7.7687 14.8838 5.0298 14.3079 16.436 3.133 2.4608 12.6324 6.3031 15.7973 5.9529 10.6433 7.4787 11.7424 7.6999 11.5333 6.0819 19.2614 4.2208 9.4677 10.8645 8.5778 9.2465 8.3687 16.6634 4.2208 17.5294 5.0868 14.7147 15.6928 3.7208 3.4118 14.2147 4.7208 15.7973 4.2208 13.2201 5.3086 16.6634 17.5294 5.0868 3.3548 18.3954 3.3548 18.3954 4.2208 14.0955 15.5323 3.1085 2.9734 13.9925 5.3332 15.7649 3.6684 12.6629 13.391 4.7514 5.4795 14.6724 16.3071 3.3852 2 17.5294 2.8179 17.5294 18.9324 5.6238 2.8179 -2.8047 -0.6913 -2.1002 -1.3958 -4.387 0.891 -0.5179 -2.978 -4.1478 1.7733 -1.6251 -2.0774 0.0132 2.0823 -2.7002 0.1178 -5.7411 3.3611 -2.9092 -1.5003 -3.7992 -0.1035 -1.8102 -1.279 -5.7411 6.3611 -1.2912 -1.5124 -2.3903 -2.688 -0.4012 -4.2411 3.3611 -5.7411 4.8611 -2.5387 -2.7466 0.8222 1.7733 -3.4047 0.8222 -3.7411 2.3611 -3.5092 0.0132 -5.2411 -3.7411 3.8611 3.8611 -4.2411 4.8611 -5.2411 5.3611 -2.5062 -2.1477 0.9192 1.3349 -3.9835 0.9192 -4.3602 2.6426 -3.781 -4.1052 -0.2586 -0.5828 -1.1235 -1.471 -0.5532 1.6675 -3.1211 3.5511 -6.3611 -3.9311 5.1711 5.1711 8 8 8 8 8 8 8 8 3 3 6 3 6 6 6 6 8 8 8 8 32 32 33 33 34 34 35 35 36 37 38 39 40 41 42 43 47 49 50 51 46 47 48 49 46 52 48 53 11 12 13 14 44 45 32 33 50 51 52 53 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBE33800000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;[[(2R,3R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [[[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;[[(2<I>R</I>,3<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;[[(2R,3R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[(2R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;[[(2R,3R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H26N4O23P4.4Na/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);;;;/q;4*+1/p-4/t7-,8-,11+,12?,13?,14?,15-,16-;;;;/m1..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OWTGMPPCCUSXIP-NNWJODOBSA-J Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 877.9216081 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22N4Na4O23P4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 878.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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.[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)NC1=O)[C@H]2C([C@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 405 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 877.9216081 53 8 5 3 0 0 0 0 5 -1