5489638 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 40 41 42 43 44 45 46 47 48 49 8 8 8 7 7 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 16 17 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 12 40 18 19 10 13 17 9 11 33 14 19 22 18 19 23 14 17 12 15 27 11 28 29 30 31 16 32 14 18 34 35 36 20 21 37 24 38 25 39 41 42 43 44 45 46 26 47 26 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 9 5 15 12 27 2 1 12 1 9 16 32 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7.7654 3.732 2 5.5443 7.1441 3.732 2.866 5.5443 8.1226 5.855 6.8335 8.4333 4.5981 4.5981 8.7905 9.4118 6.1279 3.732 2.866 9.7225 10.0796 3.732 2 10.701 11.0582 11.3688 7.7086 5.8344 5.2411 6.854 7.4473 8.6259 6.7301 8.329 9.2045 9.2519 6.7479 9.3084 9.887 7.9581 3.112 3.732 4.352 2.31 1.4631 1.69 10.8936 11.4722 11.9755 3.0972 0.2842 -2.7158 -0.9111 1.1962 -2.7158 -1.2158 -2.5206 1.4024 0.0394 0.2456 2.3529 -1.2158 -2.2158 0.6581 2.5591 -1.7158 -0.7158 -2.2158 3.5096 1.8148 -3.7158 -0.7158 3.7158 2.021 2.9715 1.8638 0.6591 0.1268 -0.374 0.1583 2.9422 1.6576 0.244 0.1966 1.0721 -1.7158 3.9711 1.2255 3.6865 -3.7158 -4.3358 -3.7158 -0.1789 -0.4058 -1.2528 4.3052 1.5596 3.0994 8 8 8 8 8 8 8 8 6 6 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 8 9 12 13 13 16 16 20 21 24 25 13 17 14 19 18 19 14 17 5 1 14 18 20 21 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 525 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C400000000000005801C000001E00100800000C3CE19E0637B097CC1200A8032773740082802D3710A009D881A85CC88A7E2AC0D9319470882CD723D8986790C0A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[[(1<I>R</I>,2<I>S</I>)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-7-[2-[[(1R,2S)-1-oxidanyl-1-phenyl-propan-2-yl]amino]ethyl]purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-xanthine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UJSKUDDDPKGBJY-WFASDCNBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.18008961 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.18008961 26 2 2 0 0 0 0 0 1 -1