6303 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 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 9 12 10 27 13 28 9 14 15 15 16 14 18 17 18 17 30 31 10 19 11 20 12 21 22 13 23 24 25 16 26 17 29 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 9 1 4 10 19 1 1 10 2 9 11 20 1 1 12 1 11 13 23 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 5.9405 3.4026 6.6495 4.6783 4.6783 2.866 2 2.866 4.9889 4.4026 4.9917 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 5.4266 4.122 5.2449 4.4553 6.4942 7.0231 7.3486 5.8819 3.0935 7.1517 1.4631 2.3291 3.403 0.714 1.2184 3.2951 -0.5439 -2.1534 -0.3486 -1.8486 -3.3486 0.4066 1.2166 2.0246 1.714 2.3004 -0.8486 -1.3486 -1.8486 -2.3486 -0.8486 -0.0325 1.7696 2.5906 2.3356 1.4316 1.7426 2.4702 -1.3486 1.7558 3.6586 -0.5386 -3.6586 -3.6586 8 8 8 8 8 8 8 8 5 6 5 8 8 4 4 5 5 6 6 7 7 9 10 12 14 16 14 15 15 16 14 18 17 18 4 2 13 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 307 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B0000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970605F0BF4C1600A0010661640080802D1110A001502028541083580240C8401E44080D0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-oxolanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>,5<I>S</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,5S)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OFEZSBMBBKLLBJ-BAJZRUMYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.10183929 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.10183929 18 3 3 0 0 0 0 0 1 -1