51573357 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 12 5 21 2 1 12 2 13 11 22 2 1 13 3 12 14 23 1 1 14 1 15 13 24 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 4.4026 6.7485 6.7523 3.7066 4.6783 4.6783 2.866 6.2619 2 2.866 4.9889 5.9405 5.9422 4.9917 4.6844 3.732 5.2619 3.732 2.866 2 5.4266 6.4934 5.8463 4.3795 5.2985 4.7071 7.3154 6.6886 3.516 6.5719 6.5719 1.4631 2.3291 3.403 1.158 0.0662 2.2418 3.1272 -0.6025 -2.212 -0.4072 -1.4072 -1.9072 -3.4072 0.348 0.6554 1.6554 1.966 2.9176 -0.9072 -1.4072 -1.9072 -2.4072 -0.9072 -0.0911 0.9359 2.2679 2.0641 3.0029 3.5372 0.3174 2.8585 3.7172 -1.9442 -0.8703 -0.5972 -3.7172 -3.7172 8 8 8 8 8 8 8 8 5 6 5 5 8 8 5 5 6 6 7 7 9 9 11 12 13 14 16 18 16 17 17 18 16 20 19 20 5 2 3 15 18 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970605F0BF4C1600A0010661640080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5S)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5S)-2-(6,8-diamino-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5S)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5S)-2-[6,8-bis(azanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5S)-2-(6,8-diaminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5+,6-,9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DVGWFQILDUEEGX-HFXAWCPLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.10765295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H14N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C(=N2)N)C3C(C(C(O3)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C(=N2)N)[C@@H]3[C@H]([C@@H]([C@@H](O3)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.10765295 20 4 4 0 0 0 0 0 1 -1