159961 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 18 11 24 12 25 16 29 16 10 13 15 14 15 13 18 17 18 17 27 28 11 19 20 12 21 16 22 14 17 23 26 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 11 1 12 10 21 2 1 12 2 16 11 22 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 6.6353 5.6103 7.5673 7.9244 4.6783 4.6783 2.866 2 2.866 4.9889 5.9674 6.2781 3.732 3.732 5.2619 7.2566 2.866 2 4.3751 4.9684 5.7748 5.6714 5.8819 7.242 5.8029 1.4631 2.3291 3.403 8.1739 -0.2494 -2.6885 -3.1009 -1.4061 0.1631 1.7725 -0.0322 1.4678 2.9678 -0.7874 -0.9937 -1.9442 0.4678 1.4678 0.9678 -2.1504 1.9678 0.4678 -0.8748 -1.4071 -0.4043 -1.8163 0.9678 -0.3772 -3.2778 0.1578 3.2778 3.2778 -3.2288 8 8 8 8 8 8 8 8 5 6 8 8 5 5 6 6 7 7 8 8 11 12 13 14 13 15 14 15 13 18 17 18 1 2 14 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B8000000000000000000000000000001600000002C000000000000005801F800001E0010080000081CE1970605F8BF4C1200A80106F16C0280802D1110A001502168541083581440C8401444080F2002D100202400000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-4-(6-aminopurin-9-yl)-2,3-bis(oxidanyl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-4-adenin-9-yl-2,3-dihydroxy-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LIEMBEWXEZJEEZ-INEUFUBQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 253.08110385 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H11N5O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 253.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC(=C2C(=N1)N(C=N2)CC(C(C(=O)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC(=C2C(=N1)N(C=N2)C[C@H]([C@H](C(=O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 147 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 253.08110385 18 2 2 0 0 0 0 0 1 -1