449093 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 7 7 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 10 10 12 12 13 13 14 15 15 15 16 13 29 8 9 19 7 14 21 9 16 11 14 11 16 9 11 10 17 18 12 20 13 15 22 23 24 25 26 27 28 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 10 8 20 12 15 13 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 2 4.5981 6.4103 3.732 6.4103 4.5981 5.4641 3.732 4.5981 3.732 5.4641 2.866 2.866 6.9939 2 3.732 3.1215 3.52 5.135 4.269 6.6029 3.4766 3.0781 7.6139 1.69 1.4631 2.31 3.1951 2 2.94 -0.56 -1.7553 -2.06 -3.3647 -3.56 -2.06 -0.06 -1.56 0.94 -3.06 1.44 2.44 -2.56 0.94 -3.06 0.0477 -0.6426 -0.25 1.25 -1.166 2.3323 3.0226 -2.56 1.4769 0.63 0.4031 -3.37 3.56 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 7 7 14 9 16 11 14 11 16 9 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 258 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C073A0000000000000000000000000000001600000002C000000000000005801F800001E00100800000C08E1970607F0BEC99200A0032663640080802D9110A00159A0285410805C00404940145408081002C010200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methyl-4-(7H-purin-6-ylamino)-2-buten-1-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-methyl-4-(7<I>H</I>-purin-6-ylamino)but-2-en-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UZKQTCBAMSWPJD-FARCUNLSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.11201006 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCNC1=NC=NC2=C1NC=N2)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.11201006 16 0 0 0 1 1 0 0 1 -1