17473 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 13 13 14 15 16 17 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 32 32 34 34 36 36 7 12 16 18 8 12 17 19 25 26 31 32 23 49 24 50 30 31 27 52 28 53 29 54 35 57 33 35 58 59 37 26 33 34 33 37 55 24 25 38 26 39 30 40 41 28 29 42 31 43 32 44 45 46 47 35 48 36 51 37 56 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 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 1 1 23 5 24 25 38 1 1 24 6 26 23 39 2 1 25 3 23 30 40 1 1 26 3 21 24 41 1 1 27 9 29 28 42 2 1 28 10 31 27 43 2 1 29 11 27 32 44 1 1 31 4 28 8 47 2 1 32 4 29 35 48 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 7.1962 6.3301 9.0327 4.5981 10.0497 11.5054 8.0622 6.3301 4.5981 6.3301 2.866 6.3301 2.866 11.9999 2 6.6962 7.3301 7.6962 5.3301 11.6378 10.4176 11.8189 9.8418 10.5109 8.9282 10.0109 4.5981 5.4641 3.732 8.0622 5.4641 3.732 11.4121 9.8298 2.866 10.2366 11.2311 10.4406 10.8486 8.4082 10.63 4.0611 5.4641 3.1951 7.8501 7.4516 5.4641 3.732 10.6393 11.7576 9.2132 5.135 6.8671 2.866 12.4355 9.8721 2.3291 6.0762 7.6401 -0.5233 -2.0233 2.4712 -3.0233 0.0918 1.7086 -0.0233 -3.0233 -6.0233 -5.0233 -5.0233 -1.0233 -2.0233 2.8882 -3.5233 0.3427 -2.0233 -1.3893 -2.0233 6.3333 3.5927 4.6108 1.07 1.8131 1.4767 2.6791 -5.0233 -4.5233 -4.5233 0.9767 -3.5233 -3.5233 3.6972 4.4017 -3.0233 5.3152 5.4198 0.9095 2.3331 1.8144 2.7116 -5.3333 -5.1433 -4.2133 1.5593 0.869 -2.9033 -2.9033 -0.0998 1.1422 4.3369 -6.3333 -4.7133 -5.6433 4.6756 5.8168 -1.7133 0.3427 -2.5602 8 8 8 8 6 6 5 5 5 6 6 6 5 8 8 21 21 22 22 23 24 25 26 27 28 29 31 32 34 36 33 34 33 37 5 6 30 21 9 10 11 8 35 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733E03000000000000000000000000000120000000244000000000000000000000001E00100820000814F18007010803C00710884021D658828000000002000800014800409310160080040E40000F37221700C1FA7C064000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[[(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]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HDYANYHVCAPMJV-LXQIFKJMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.03428585 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H22N2O18P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.28 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)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.03428585 37 9 9 0 0 0 0 0 1 -1