70634574 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 15 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 6 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 24 25 25 25 5 6 7 17 18 15 33 16 34 19 25 26 41 26 17 20 21 21 22 20 24 23 24 23 37 38 16 17 27 18 28 29 19 30 31 32 22 35 23 36 26 39 40 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 15 3 17 16 27 2 1 16 4 15 18 28 1 1 17 2 10 15 29 1 1 18 2 16 19 30 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 8.4752 5.9405 3.4026 4.6844 7.6651 9.388 8.3724 11.9209 11.2137 4.6783 4.6783 2.866 2 2.866 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 10.198 11.1109 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 2.3291 3.403 10.5456 9.7528 12.4869 2.5712 0.8067 1.3111 3.069 1.9848 2.1629 3.5659 2.9273 1.3462 -0.4512 -2.0606 -0.2559 -1.7559 -3.2559 1.3094 2.1174 0.4994 1.8067 2.3931 -0.7559 -1.2559 -1.7559 -2.2559 -0.7559 2.7492 2.3409 1.8623 2.555 0.0602 1.5243 2.9065 2.8246 1.8486 3.529 -1.2559 -0.4459 -3.5659 -3.5659 3.2627 3.1807 2.6742 8 8 8 8 8 8 8 8 6 6 5 5 8 8 10 10 11 11 12 12 13 13 15 16 17 18 20 22 20 21 21 22 20 24 23 24 3 4 10 19 22 23 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073BC020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F8BF4C1710A84106F16C8280802D1110A001502068541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-(carboxymethoxy)-oxo-phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-(carboxymethoxy)-oxophosphonium 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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(carboxymethoxy)-oxophosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(carboxymethoxy)-oxophosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(2-hydroxy-2-oxoethyloxy)-oxidanylidene-phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-(carboxymethoxy)-keto-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(21)8(20)5(25-12)1-23-26(22)24-2-6(18)19/h3-5,8-9,12,20-21H,1-2H2,(H2-,13,14,15,18,19)/p+1/t5-,8-,9-,12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASJXBZADFAKPKB-JJNLEZRASA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.06582445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H15N5O8P+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.25 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[P+](=O)OCC(=O)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@@H]([C@H](O3)CO[P+](=O)OCC(=O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 192 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.06582445 26 4 4 0 0 0 0 0 1 -1