70587122 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 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 21 11 14 12 27 13 28 15 30 11 16 18 18 19 16 21 17 20 21 20 32 33 12 17 13 22 14 23 15 24 25 26 19 29 20 31 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 17 1 1 12 2 11 13 22 1 1 13 3 12 14 23 1 1 14 1 13 15 24 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 4.0384 6.5781 5.3024 3.3384 4.6783 4.6783 2.866 6.6049 2 2.866 4.9889 5.5781 4.9917 4.0401 3.2321 3.732 5.7969 5.2619 3.732 2.866 2 5.8606 5.6043 3.4872 2.6365 2.9594 6.889 5.9091 5.8819 2.8374 1.4631 2.3291 3.403 0.7135 1.2092 2.9714 3.2971 -0.5476 -2.1571 -0.3524 -0.7755 -1.8524 -3.3524 0.4029 1.2109 2.0209 1.7136 2.3027 -0.8524 -0.1863 -1.3524 -1.8524 -2.3524 -0.8524 1.7628 2.1168 1.433 2.4747 1.746 1.7456 3.0993 -1.3524 3.6624 -0.5424 -3.6624 -3.6624 8 8 8 8 8 8 8 8 5 5 5 6 8 8 5 5 6 6 7 7 9 9 11 12 13 14 16 19 16 18 18 19 16 21 20 21 17 2 3 15 19 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 457 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371C073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CA1970605F0BF4C1600B0050661640080802D1110A001502028541083D80240C8401E44080F0002D30029F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanecarbonitrile 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>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-adenin-9-yl-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N6O4/c12-2-11(8(20)7(19)5(1-18)21-11)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,18-20H,1H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 APKYEXNSWQWOKS-IOSLPCCCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.09200289 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H12N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3(C(C(C(O3)CO)O)O)C#N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.09200289 21 4 4 0 0 0 0 0 1 -1