11764274 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 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 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 4 1 5 1 6 1 7 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 9 9 10 10 11 11 12 12 13 13 14 15 18 19 20 21 24 25 26 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 43 43 45 45 46 46 47 47 14 16 20 22 15 17 21 23 16 17 26 27 36 38 37 39 32 62 33 63 34 64 35 65 40 41 42 44 72 73 48 49 74 38 42 43 39 44 45 42 48 68 44 49 70 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 69 49 71 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 2 1 2 1 1 1 1 1 32 10 34 36 50 1 1 33 11 35 37 51 1 1 34 12 38 32 52 2 1 35 13 39 33 53 2 1 36 8 32 40 54 1 1 37 9 33 41 55 1 1 38 8 28 34 56 1 1 39 9 29 35 57 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 7.3909 10.5555 8.9732 0 9.9194 9.9194 0 5.5298 13.7256 3.633 11.4655 2.9608 13.2256 6.8031 11.1433 7.9787 9.9677 6.4529 14.4505 8.1999 11.3645 6.5819 9.7465 4.7208 17.8389 9.0778 8.8687 4.7208 14.9857 5.5868 16.1447 4.2208 12.4166 3.9118 13.2256 5.2208 12.7256 4.7208 14.0346 5.8086 12.1378 5.5868 3.8548 15.1936 15.7288 3.8548 16.6799 4.7208 16.8878 3.6085 11.9782 3.8148 13.778 5.8332 13.0071 4.1684 14.473 5.2514 5.9795 12.6951 11.9669 3.8852 11.3366 2.5 12.6887 3.3179 15.5999 6.1238 3.3179 16.2736 17.1406 8.1351 11.2997 8.5762 6.0762 4.6672 5.3717 10.0643 15.1285 17.6285 7.5643 8.5407 3.1537 6.7807 1.8936 8.8498 0.6148 6.8852 3.8582 5.2672 5.4762 10.1285 0.2463 6.664 5.255 5.4884 4.0794 13.1285 0.9666 4.3772 6.3662 10.1285 1.8936 11.6285 0.6065 7.5897 2.2026 8.5407 1.6148 7.5897 3.1537 9.1285 2.2026 6.7807 3.9627 10.6285 10.6285 0.9155 2.5628 11.6285 2.2537 12.1285 1.2756 7.6867 2.641 9.1531 1.3334 7.6867 3.7061 9.41 2.641 6.5089 6.1847 4.2345 4.5587 6.2143 1.2872 8.4349 0.3048 10.3185 3.1692 11.9385 11.9385 0 2.6686 7.2806 5.8716 4.0127 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 8 8 8 8 28 28 29 29 30 30 31 31 32 33 34 35 36 37 38 39 43 45 46 47 42 43 44 45 42 48 44 49 10 11 12 13 40 41 28 29 46 47 48 49 4 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE33000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetrasodium;bis[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetrasodium;bis[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetrasodium;bis[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetrasodium;bis[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetrasodium;bis[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetrasodium;bis[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H25N4O20P3.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40-8)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,19,23,29)(H,20,24,30);;;;/q;4*+1/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSJNTYBPSCJDLC-FNXFGIETSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 801.9865773 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25N4Na4O20P3+4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 802.3 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)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 2021.05.07 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)OC[C@@H]3[C@H]([C@H]([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 2021.05.07 347 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 801.9865773 49 8 8 0 0 0 0 0 5 -1