6830 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 11 13 15 16 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 28 29 30 7 8 9 10 8 12 13 14 12 15 16 17 25 26 23 39 24 40 27 43 31 46 47 48 25 28 29 28 32 42 29 30 31 32 32 44 45 24 25 33 26 34 35 27 36 37 38 30 41 31 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 23 5 25 24 33 2 1 24 6 23 26 34 1 1 25 4 18 23 35 1 1 26 4 24 27 36 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 9.8781 11.601 13.3239 7.3435 4.8055 6.0873 9.0681 10.6882 10.4645 9.2917 4.269 12.5138 12.0093 11.1927 14.1339 13.9103 12.7375 6.0812 4.269 6.0812 3.403 2.5369 5.8055 6.3947 6.3919 7.3452 8.1552 5.135 6.6648 5.135 4.269 3.403 5.5231 5.7825 5.7794 7.8972 8.5028 7.71 4.4964 6.503 7.2848 4.269 10.2113 2 2.5369 11.6458 14.6999 13.6571 2.117 2.295 2.4731 0.3525 0.8569 2.6148 1.5306 2.7034 1.3069 2.927 -3.7101 1.8867 3.2079 1.3822 3.0595 1.6631 3.2831 -0.9054 -0.7101 -2.5148 -2.2101 -0.7101 0.8552 1.6632 0.0452 1.3525 1.9389 -1.2101 -1.7101 -2.2101 -2.7101 -1.2101 0.3032 1.7612 -0.0508 1.0701 2.4523 2.3704 1.3944 3.0748 -1.7101 -0.0901 0.741 -1.0201 -0.0901 3.7101 2.8063 1.0971 8 8 8 8 8 8 8 8 6 6 5 5 8 8 18 18 19 19 20 20 21 21 23 24 25 26 28 30 28 29 28 32 29 30 31 32 5 6 18 27 30 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 927 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E073BC03000000000000000000000000000162400000200000000000000040018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKMLYUALXHKNFT-UUOKFMHZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.99066119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H16N5O14P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 295 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.99066119 32 4 4 0 0 0 0 0 1 -1