373978 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 16 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 19 13 17 11 12 9 26 10 27 14 29 15 19 18 19 18 31 32 10 11 20 12 21 13 22 14 23 15 24 25 16 17 18 28 30 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 9 3 10 11 20 3 1 10 4 9 12 21 3 1 11 2 9 13 22 3 1 12 2 10 14 23 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 5.2619 4.4026 6.7485 6.7523 5.3548 2.866 2 2.866 5.9405 5.9422 4.9889 4.9917 4.6783 4.6844 3.732 3.732 4.6783 2.866 2 6.4934 6.4942 4.3764 4.3795 4.3035 4.1364 7.3154 7.3182 4.8709 5.1642 1.4631 2.3291 3.403 -1.6734 0.8919 -0.2 1.9756 3.3934 -0.6734 -2.1734 -3.6734 0.3892 1.3892 0.0818 1.6999 -0.8687 2.6514 -1.1734 -2.1734 -2.4782 -2.6734 -1.1734 0.6697 1.1068 -0.0141 1.7979 3.1407 2.3613 0.0512 1.7224 -3.0675 3.9834 -0.8634 -3.9834 -3.9834 8 8 8 8 8 8 3 3 3 3 8 8 8 8 1 1 6 6 7 7 9 10 11 12 13 15 16 16 13 17 15 19 18 19 3 4 13 14 15 16 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 337 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 4 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 00000371C07338004000000000000000000000000001224000002C000000000000005801F800001E04100800000C1CA5DE06A5F1F6481608A4030663640083A0A93108B001D834284C98893EA2E0F8D986540C6FC0036BE827F0F0F70C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminothieno[3,4-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-amino-7-thieno[3,4-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-aminothieno[3,4-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-aminothieno[3,4-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-(4-azanylthieno[3,4-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H13N3O4S/c12-11-4-2-19-10(6(4)13-3-14-11)9-8(17)7(16)5(1-15)18-9/h2-3,5,7-9,15-17H,1H2,(H2,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VTCXCOOTIXNZFE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.06267708 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H13N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=C(S1)C3C(C(C(O3)CO)O)O)N=CN=C2N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=C(S1)C3C(C(C(O3)CO)O)O)N=CN=C2N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.06267708 19 4 0 4 0 0 0 0 1 -1