70789226 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 8 8 8 8 8 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 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 10 13 11 27 12 28 14 31 18 33 10 15 16 15 19 30 16 17 18 19 11 20 12 21 13 22 14 23 24 25 17 26 18 29 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 1 6 11 20 1 1 11 2 10 12 21 1 1 12 3 13 11 22 2 1 13 1 14 12 23 2 1 18 5 9 17 29 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 4.4026 6.7485 6.7523 5.3548 2.866 4.6783 2.866 4.6783 2 4.9889 5.9405 5.9422 4.9917 4.6844 3.732 5.2619 3.732 2.866 2 5.4266 6.4934 6.4942 4.3795 4.3035 4.1364 5.8819 7.3154 7.3182 3.403 2.866 5.1642 1.4631 2.3291 0.8919 -0.2 1.9756 3.3934 -3.6734 -0.8687 -0.6734 -2.4782 -2.1734 0.0818 0.3892 1.3892 1.6999 2.6514 -1.1734 -1.6734 -2.1734 -2.6734 -1.1734 -0.3573 0.6697 1.1068 1.7979 3.1407 2.3613 -1.6734 0.0512 1.7224 -2.9834 -0.0534 3.9834 -0.8634 -3.9834 8 8 8 8 6 5 6 5 8 5 6 6 8 8 10 11 12 13 15 18 15 16 16 17 6 2 3 14 17 5 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371C073B800000000000000000000000000000162400000200000000000000040018000001E0010080000081CE1960605B017CC1600A0010661640480802D1110A0015080385C00835C0240C8001E40000F0002D31020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-3,6-dihydropurin-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 (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-3,6-dihydropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-2-[(6<I>R</I>)-6-hydroxy-3,6-dihydropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-3,6-dihydropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-2-(hydroxymethyl)-5-[(6R)-6-oxidanyl-3,6-dihydropurin-9-yl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-3,6-dihydropurin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/t4-,6-,7+,9+,10+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WGRXVKRHIMUTPD-DGCCPWOOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.09641956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H14N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=N[C@@H](C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.09641956 19 5 5 0 0 0 0 0 1 -1