264884 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 35 36 37 38 39 8 8 8 8 7 7 7 7 6 6 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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 20 20 20 21 21 21 9 12 10 29 11 30 13 32 9 14 15 14 19 18 20 21 18 19 10 22 11 23 12 24 13 25 26 27 16 17 28 17 18 31 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 9 1 5 10 22 3 1 10 2 9 11 23 3 1 11 3 10 12 24 3 1 12 1 11 13 25 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 35 36 37 38 39 4.4026 6.7485 6.7523 5.3548 4.6783 2.866 2.866 2 4.9889 5.9405 5.9422 4.9917 4.6844 3.732 5.2619 3.732 4.6783 2.866 2 2 3.732 5.4266 6.4934 6.4942 4.3795 4.1364 4.3035 5.8819 7.3154 7.3182 4.8709 5.1642 1.4631 2.31 1.4631 1.69 4.042 4.269 3.422 -0.9869 0.105 -2.0706 -3.4884 0.7737 0.5784 3.5784 2.0784 -0.1768 -0.4842 -1.4842 -1.7949 -2.7464 1.0784 1.5784 2.0784 2.3832 2.5784 1.0784 4.0784 4.0784 0.2623 -0.7647 -1.2018 -1.8929 -2.4563 -3.2357 1.5784 -0.1462 -1.8174 2.9725 -4.0784 0.7684 4.6154 4.3884 3.5415 3.5415 4.3884 4.6154 8 8 8 8 8 8 3 3 3 3 8 8 8 8 5 5 6 6 8 8 9 10 11 12 14 15 16 16 14 15 14 19 18 19 5 2 3 13 16 17 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 372 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 3 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 00000371E073B8000000000000000000000000000001624000002C000000000000005801F800001E00000800000C14E19B063FB0DF0C1600A002326764008280293102A009D8203864988B38C240C8C10E44084F0002D34020F030020800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(dimethylamino)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-(dimethylamino)-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-(dimethylamino)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-(dimethylamino)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-[4-(dimethylamino)pyrrolo[2,3-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-(dimethylamino)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/C13H18N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,5H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CYLYFNNDWSNWPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.13280507 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC=NC2=C1C=CN2C3C(C(C(O3)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC=NC2=C1C=CN2C3C(C(C(O3)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.13280507 21 4 0 4 0 0 0 0 1 -1