621 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 15 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 2 2 3 3 4 5 6 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 22 4 5 6 7 14 15 13 30 17 35 36 14 18 19 19 20 18 22 21 22 21 33 34 15 16 23 16 24 17 25 26 27 28 29 20 31 21 32 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 13 3 15 16 23 3 1 14 2 8 16 24 3 1 15 2 13 17 25 3 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 8.4752 5.9405 4.6844 7.6651 9.2852 9.0615 7.8888 4.6783 4.6783 2.866 2 2.866 4.9917 4.9889 5.9422 4.4026 6.7523 3.732 5.2619 3.732 2.866 2 5.4309 5.4266 6.4942 3.9425 3.9411 7.0999 6.307 4.0781 5.8819 1.4631 2.3291 3.403 9.8512 8.8084 2.6635 0.8991 3.1613 2.0771 3.2499 1.8535 3.4736 -0.3588 -1.9683 -0.1636 -1.6636 -3.1636 2.2097 0.5917 1.8991 1.4017 2.4854 -0.6636 -1.1636 -1.6636 -2.1636 -0.6636 2.6474 0.1525 1.6166 1.8174 0.9877 2.9989 2.9169 3.2913 -1.1636 -0.3536 -3.4736 -3.4736 2.9968 1.2875 8 8 8 8 8 8 8 8 3 3 3 8 8 8 8 9 9 10 10 11 11 13 14 15 18 20 18 19 19 20 18 22 21 22 3 8 17 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B8020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541081580240C8401E44080F0002C30020B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl)methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KHWCHTKSEGGWEX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.06817018 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H14N5O6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.06817018 22 3 0 3 0 0 0 0 1 -1