64959 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 8 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 11 14 12 28 13 29 15 31 19 20 11 16 17 16 20 30 17 18 19 20 32 12 21 13 22 14 23 15 24 25 26 18 27 19 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 11 1 7 12 21 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 5.2686 7.6146 7.6183 6.2208 3.732 2 5.5443 3.732 5.5443 2.866 5.855 6.8066 6.8083 5.8578 5.5504 4.5981 6.1279 4.5981 3.732 2.866 6.2926 7.3595 6.7124 5.2456 5.1695 5.0025 6.7479 8.1814 8.1843 3.732 6.0302 2.3291 0.7369 -0.355 1.8206 3.2384 -3.8284 -0.8284 -1.0237 -0.8284 -2.6332 -2.3284 -0.0732 0.2342 1.2342 1.5449 2.4964 -1.3284 -1.8284 -2.3284 -2.8284 -1.3284 -0.5123 0.5147 1.8467 1.6429 2.9857 2.2063 -1.8284 -0.1038 1.5674 -0.2084 3.8284 -2.6384 8 8 8 8 8 8 8 8 6 5 5 6 8 8 7 7 8 8 9 9 10 10 11 12 13 14 16 18 16 17 16 20 17 18 19 20 7 2 3 15 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B8000000000000000000000000000001624000002C0000000000000058018000001E0010080000081CE1960605B017CC1600A8010771740080802D1710A0015001A8544083580A40C8201E40880F0522D30060F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3<I>H</I>-purine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]xanthine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UBORTCNDUKBEOP-UUOKFMHZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.07568412 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H12N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.07568412 20 4 4 0 0 0 0 0 1 -1