71313041 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 1 2 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 36 37 38 39 40 41 42 45 46 5 11 12 15 6 13 14 16 31 34 32 33 27 28 29 59 30 60 35 63 36 64 66 67 68 69 31 37 39 32 38 40 39 41 40 42 37 45 38 46 43 45 44 46 43 71 72 44 73 74 30 31 47 29 33 48 32 49 34 50 51 52 35 53 36 54 55 56 57 58 41 42 61 62 43 44 65 70 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 1 1 1 1 1 1 2 1 2 1 2 1 2 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 1 1 1 1 1 1 1 2 2 1 1 27 5 30 31 47 1 1 28 6 29 33 48 3 1 29 7 28 32 49 1 1 30 8 27 34 50 3 1 31 3 17 27 51 1 1 32 4 18 29 52 1 1 33 4 28 35 53 1 1 34 3 30 36 54 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 1.441 3.8917 4.4775 4.4775 1.9395 3.2213 1.9395 3.2213 6.2021 6.2021 0.9425 0.5741 4.5621 3.1497 2.3079 4.6337 3.2152 3.2152 3.2152 3.2152 1.403 1.403 0.5369 0.5369 1.403 1.403 2.9395 3.5287 2.9395 3.5287 3.5259 3.5259 4.4792 4.4792 5.2892 5.2892 2.269 2.269 3.7988 3.7988 2.269 2.269 1.403 1.403 0.5369 0.5369 2.6571 3.9678 2.659 2.9165 3.9635 3.9635 5.0311 5.0311 5.6368 4.844 5.6368 4.844 1.6304 3.637 4.4188 4.4188 6.7043 6.7043 0 0.3225 0.0377 4.3716 2.5597 0 0.866 1.9399 0.866 1.9399 5.7439 16.4699 4.3726 13.4656 4.877 15.7279 13.97 6.6349 14.6437 5.5507 6.6108 5.2454 17.2119 17.1403 6.2424 15.7995 3.1147 12.2077 1.5053 10.5983 3.31 12.403 1.81 10.903 0.31 9.403 4.8753 14.7763 13.9683 5.6833 4.0652 13.1583 14.4656 5.3726 15.052 5.959 2.81 11.903 2.31 11.403 1.81 10.903 1.31 10.403 2.81 11.903 4.3233 15.2139 14.5212 5.7813 3.6261 12.7191 14.1832 5.0902 15.5654 15.4835 6.4724 6.3905 14.5075 7.0949 2.31 11.403 15.0073 5.9142 3.12 6.6119 5.5563 17.8018 16.9497 12.213 0 0 9.093 9.093 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 3 5 3 5 5 5 5 8 8 8 8 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 28 29 30 31 32 33 34 37 38 41 42 37 39 38 40 39 41 40 42 37 45 38 46 43 45 44 46 5 6 7 8 17 18 35 36 41 42 43 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 961 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 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 00000371E07BFC03000000000000000000000000000162C489002C580000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] 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>,5<I>R</I>)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-adenin-9-yl-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2*2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7?,10-;4-,6?,7+,10-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UQRXDDDXDPEXNS-AGTAMSEFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.12616960 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28N10O14P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H](C([C@H](O3)CO)OP(=O)(O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H](C([C@H](O3)CO)O)OP(=O)(O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 372 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.12616960 46 8 6 2 0 0 0 0 2 -1