275781 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 8 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 10 13 11 28 12 29 14 31 9 34 10 15 16 15 20 19 20 19 33 11 21 12 22 13 23 14 24 25 26 17 18 27 18 19 30 32 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 1 1 1 2 1 1 2 1 1 10 1 6 11 21 3 1 11 2 10 12 22 3 1 12 3 11 13 23 3 1 13 1 12 14 24 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 4.4026 6.7485 6.7523 5.3548 2 4.6783 2.866 2 2.866 4.9889 5.9405 5.9422 4.9917 4.6844 3.732 5.2619 3.732 4.6783 2.866 2 5.4266 6.4934 6.4942 4.3795 4.1364 4.3035 5.8819 7.3154 7.3182 4.8709 5.1642 1.4631 3.403 2 -1.2969 -0.205 -2.3806 -3.7984 3.7684 0.4637 0.2684 1.7684 3.2684 -0.4868 -0.7942 -1.7942 -2.1049 -3.0564 0.7684 1.2684 1.7684 2.0732 2.2684 0.7684 -0.0477 -1.0747 -1.5118 -2.2029 -2.7663 -3.5457 1.2684 -0.4562 -2.1274 2.6625 -4.3884 0.4584 3.5784 4.3884 8 8 8 8 8 8 3 3 3 3 8 8 8 8 6 6 7 7 8 8 10 11 12 13 15 16 17 17 15 16 15 20 19 20 6 2 3 14 17 18 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B8000000000000000000000000000001624000002C000000000000005801F800001E00140800000C14E19B063DB0DF5C1600A002326764008280293102A029D8203864988B38C240C8C10E44084F0002D34020F030020800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(hydroxyamino)-7-pyrrolo[2,3-d]pyrimidinyl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(hydroxymethyl)-5-[4-(oxidanylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H14N4O5/c16-3-6-7(17)8(18)11(20-6)15-2-1-5-9(14-19)12-4-13-10(5)15/h1-2,4,6-8,11,16-19H,3H2,(H,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AESDJLQYSFFKSC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.09641956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H14N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C2=NC=NC(=C21)NO)C3C(C(C(O3)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C2=NC=NC(=C21)NO)C3C(C(C(O3)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.09641956 20 4 0 4 0 0 0 0 1 -1