46936494 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 8 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 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 9 12 10 27 11 28 14 31 18 16 17 29 15 19 30 18 19 10 13 20 11 21 12 22 14 23 15 16 24 25 17 26 18 32 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 9 1 13 10 20 2 1 10 2 9 11 21 1 1 11 3 12 10 22 2 1 12 1 14 11 23 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 5.9405 3.4026 4.6844 7.6651 2.866 4.6783 2.866 2 4.9889 4.4026 4.9917 5.9422 4.6783 6.7523 3.732 5.2619 3.732 2.866 2 5.5889 4.122 5.4309 6.4942 7.0999 6.307 5.8819 3.0935 5.1 4.8709 2.866 8.1674 1.4631 0.6702 1.1746 2.9324 1.8482 -3.3924 -2.1972 -0.3925 -1.8924 0.3628 1.1728 1.9808 1.6702 -0.5877 2.2566 -0.8925 -1.3924 -1.8924 -2.3925 -0.8925 -0.2393 1.7257 2.4185 1.3877 2.77 2.688 -1.3924 1.712 3.3924 -2.7865 0.2275 2.2118 -0.5825 8 8 8 8 8 8 6 6 5 6 8 8 8 8 6 6 7 7 8 8 9 10 11 12 13 13 15 17 16 17 15 19 18 19 20 2 3 14 15 16 17 18 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 404 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371C0733800000000000000000000000000000162400000200000000000000040018000001E00100800000C1CE19E062DC092C99600A8031577740082802137102001D9A1A85CD809767AC0FDF996558867C001CBE947F8FDF7CE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9+,10-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WKDMPDYUJKSXBW-RAWIJENESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.08552052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H13N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(O3)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C2=C(N1)C(=O)N=CN2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.08552052 19 4 4 0 0 0 0 0 1 -1