71125059 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 15 8 8 8 8 8 8 7 7 7 7 7 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 5 6 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 19 20 22 23 23 23 4 5 6 7 14 16 13 31 17 23 36 14 18 19 19 20 18 22 21 22 21 34 35 14 15 24 25 16 26 27 17 28 29 30 20 32 21 33 37 38 39 1 1 1 2 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 1 1 2 1 1 1 1 13 3 14 15 24 3 1 14 2 13 8 25 2 1 16 2 17 15 28 2 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 7.4595 5.9405 3.4026 6.6495 8.2695 6.8731 8.0459 4.6783 4.6783 2.866 2 2.866 4.4026 4.9889 4.9917 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 8.1667 4.122 5.4266 5.2449 4.4553 6.4942 7.0231 7.3486 3.0935 5.8819 1.4631 2.3291 3.403 6.2564 8.7834 8.103 7.55 2.9795 -0.188 0.3164 2.3931 3.5659 3.7895 2.1695 -1.4459 -3.0553 -1.2506 -2.7506 -4.2506 0.3147 -0.4953 1.1227 0.812 1.3984 -1.7506 -2.2506 -2.7506 -3.2506 -1.7506 4.5606 0.8676 -0.9345 1.6887 1.4336 0.5296 0.8407 1.5683 0.8539 -2.2506 -1.4406 -4.5606 -4.5606 3.7258 4.6243 5.1773 4.4968 8 8 8 8 8 8 8 8 3 6 6 8 8 8 8 9 9 10 10 11 11 13 14 16 18 20 18 19 19 20 18 22 21 22 3 8 17 20 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970607F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080D0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-oxolanyl]methyl methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,5<I>S</I>)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5S)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5S)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5S)-5-adenin-9-yl-4-hydroxy-tetrahydrofuran-2-yl]methyl methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H16N5O6P/c1-20-23(18,19)21-3-6-2-7(17)11(22-6)16-5-15-8-9(12)13-4-14-10(8)16/h4-7,11,17H,2-3H2,1H3,(H,18,19)(H2,12,13,14)/t6-,7?,11+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HGDRUAPEHAEEGE-XGLFCGLISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.08382024 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H16N5O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COP(=O)(O)OCC1CC(C(O1)N2C=NC3=C(N=CN=C32)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COP(=O)(O)OC[C@H]1CC([C@H](O1)N2C=NC3=C(N=CN=C32)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.08382024 23 3 2 1 0 0 0 0 1 -1