32744 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 14 15 17 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 30 30 30 31 31 32 32 33 34 34 35 35 36 37 38 39 39 42 42 43 9 12 13 16 10 14 15 18 28 29 32 33 26 57 27 58 30 60 31 61 34 35 40 66 67 70 71 41 28 36 37 33 39 40 37 38 36 43 63 40 44 41 43 44 68 69 27 28 45 29 46 47 34 48 31 32 49 33 50 35 51 52 53 54 55 56 38 59 41 42 62 44 64 65 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 2 1 1 2 1 1 1 1 26 5 28 27 45 2 1 27 6 26 29 46 1 1 28 3 19 26 47 1 1 29 3 27 34 48 1 1 30 7 31 32 49 1 1 31 8 33 30 50 2 1 32 4 30 35 51 1 1 33 4 20 31 52 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 11.6786 4.8909 11.0338 3.0298 13.3798 13.3835 1.133 0.4608 11.986 4.3031 3.9529 11.3713 12.6302 5.4787 5.6999 10.727 9.4973 4.0819 11.3095 2.2208 11.3095 9.4973 3.0868 8.6312 2.2208 12.5718 12.5735 11.6202 11.623 1.7208 1.4118 2.7208 2.2208 11.3156 3.3086 10.3633 11.8931 10.3633 1.3548 3.0868 9.4973 1.3548 8.6312 2.2208 13.1247 13.1254 12.0578 11.0108 1.1085 0.9734 3.3332 2.7732 10.9347 10.7677 2.7514 3.4795 13.9466 13.9495 12.5131 1.3852 0 0.8179 9.4973 0.8179 8.0943 11.7869 12.7602 1.6839 2.7578 6.0953 5.6351 8.0184 1.4384 4.5653 3.9029 3.4734 5.649 2.1429 4.212 7.0669 2.2474 5.4907 8.97 8.3258 0.6294 2.0262 7.7111 0 0.8506 2.8047 5.4907 1.1953 3 6.9907 1.5 8.4907 4.0626 5.0626 3.7552 5.3733 2.9519 3.9029 2.9519 4.4907 6.3249 2.1429 2.5 2 1.5 5.9907 5.9907 1 6.9907 2.5 7.4907 4.3431 4.7802 3.3161 5.4713 3.0489 3.4645 3.0489 4.7722 6.8141 6.0348 1.8711 1.5469 3.7246 5.3958 2 1.5765 3.7971 5.6807 3.62 7.3007 2.81 9.4301 8.932 8.8007 8.8007 0.6942 2.6428 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 5 5 6 6 8 8 8 8 19 19 20 20 21 21 22 22 23 23 24 24 26 27 28 29 30 31 32 33 36 38 39 42 36 37 39 40 37 38 36 43 40 44 41 43 5 6 19 34 7 8 35 20 38 41 42 44 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 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 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03000000000000000000000000000162448000204000000000000040018000001E0010082000081CE1960605B017CC1710A8412777748080802D1712A0095081B8545083580A40C8201E40800F1602D30060F030020000000000000000000000000000000000000000000000 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]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen 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]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-2-oxolanyl]methyl dihydrogen 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]methyl dihydrogen phosphate;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(6-oxo-3<I>H</I>-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13N4O8P.C9H14N3O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,10-;4-,6-,7-,8-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACEVNMQDUCOKHT-ZLOOHWKQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.09895179 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H27N7O16P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O.C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 351 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 671.09895179 44 8 8 0 0 0 0 0 2 -1