70540455 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 53 15 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 2 2 2 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 22 24 21 6 7 8 9 17 18 15 31 16 32 19 36 37 17 20 21 21 22 20 24 23 24 23 34 35 16 17 25 18 26 27 19 28 29 30 22 23 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 15 4 16 17 25 3 1 16 5 15 18 26 3 1 17 3 10 15 27 1 1 18 3 16 19 28 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 6.2619 3.3992 4.4026 6.7485 6.7523 3.7066 3.0918 2.4476 4.3508 4.6783 4.6783 2.866 2 2.866 5.9405 5.9422 4.9889 4.9917 4.6844 3.732 5.2619 3.732 2.866 2 6.4934 6.4942 5.4266 4.3795 5.2985 4.7071 7.3154 6.6886 1.4631 2.3291 3.403 2.4856 2.3177 -2.1288 3.3573 0.4365 -0.6554 1.5202 2.4057 4.3088 3.0499 3.6646 -1.3241 -2.9335 -1.1288 -2.6288 -4.1288 -0.0662 0.9338 -0.3736 1.2445 2.1961 -1.6288 -2.1288 -2.6288 -3.1288 -1.6288 0.2143 0.6514 -0.8127 1.3425 2.2813 2.8157 -0.4042 2.1369 -1.3188 -4.4388 -4.4388 4.4388 2.4437 8 8 8 8 8 8 8 8 3 3 6 6 8 8 10 10 11 11 12 12 13 13 15 16 17 18 20 22 20 21 21 22 20 24 23 24 4 5 10 19 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B8020002000000000000000000000001624000002C000000000000005801F800001E0030082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-amino-8-iodo-9-purinyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,5<I>R</I>)-5-(6-amino-8-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-amino-8-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-azanyl-8-iodanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13IN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5?,6?,9-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MGYLFAXJYZQVAG-VKJDSPIKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.95973 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H13IN5O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C(=N2)I)C3C(C(C(O3)COP(=O)(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)I)[C@H]3C(C([C@H](O3)COP(=O)(O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.95973 24 4 2 2 0 0 0 0 1 -1